(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

C160H203F8N17O22 — CID 159908564

IUPAC(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
SMILESCC1CC(=O)N(CCCC(=O)[C@@H]2CC[C@H](CC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c3cc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C(C)(C)C)C2)C1=O.CC1CC(=O)N(CCCC(=O)[C@H]2CC[C@H](CC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c3cc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C(C)(C)C)C2)C1=O.CCC(=O)CCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CO[C@@H](C)C(=O)N(CC[C@H](N)C(=O)NCCCC(=O)CN1C(=O)CC(C)C1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/2C43H54F2N4O6.C40H51F2N5O6.C34H44F2N4O4/c2*1-27-19-39(53)49(42(27)55)17-8-11-37(51)30-13-12-29(20-30)21-38(52)35(46)16-18-48(40(54)26-50)41(43(2,3)4)36-22-31(33-23-32(44)14-15-34(33)45)25-47(36)24-28-9-6-5-7-10-28;1-25-19-35(49)47(38(25)51)24-30(48)13-10-17-44-37(50)33(43)16-18-46(39(52)26(2)53-6)36(40(3,4)5)34-20-28(31-21-29(41)14-15-32(31)42)23-45(34)22-27-11-8-7-9-12-27;1-5-26(42)12-9-16-38-33(44)29(37)15-17-40(31(43)22-41)32(34(2,3)4)30-18-24(27-19-25(35)13-14-28(27)36)21-39(30)20-23-10-7-6-8-11-23/h2*5-7,9-10,14-15,22-23,25,27,29-30,35,41,50H,8,11-13,16-21,24,26,46H2,1-4H3;7-9,11-12,14-15,20-21,23,25-26,33,36H,10,13,16-19,22,24,43H2,1-6H3,(H,44,50);6-8,10-11,13-14,18-19,21,29,32,41H,5,9,12,15-17,20,22,37H2,1-4H3,(H,38,44)/t27?,29-,30+,35-,41-;27?,29-,30-,35-,41-;25?,26-,33-,36-;29-,32-/m0000/s1
InChIKeyNWWRSIABAOJQHQ-BNEGWREPSA-N
MW2868.46 g/mol
LogP22.45
Rot. Bonds66

About (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (PubChem CID 159908564) has the molecular formula C160H203F8N17O22 and a molecular weight of 2868.46 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
PubChem CID159908564
Molecular FormulaC160H203F8N17O22
Molecular Weight2868.46 g/mol
Exact Mass2866.52
IUPAC Name(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
SMILESCC1CC(=O)N(CCCC(=O)[C@@H]2CC[C@H](CC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c3cc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C(C)(C)C)C2)C1=O.CC1CC(=O)N(CCCC(=O)[C@H]2CC[C@H](CC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c3cc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C(C)(C)C)C2)C1=O.CCC(=O)CCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CO[C@@H](C)C(=O)N(CC[C@H](N)C(=O)NCCCC(=O)CN1C(=O)CC(C)C1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/2C43H54F2N4O6.C40H51F2N5O6.C34H44F2N4O4/c2*1-27-19-39(53)49(42(27)55)17-8-11-37(51)30-13-12-29(20-30)21-38(52)35(46)16-18-48(40(54)26-50)41(43(2,3)4)36-22-31(33-23-32(44)14-15-34(33)45)25-47(36)24-28-9-6-5-7-10-28;1-25-19-35(49)47(38(25)51)24-30(48)13-10-17-44-37(50)33(43)16-18-46(39(52)26(2)53-6)36(40(3,4)5)34-20-28(31-21-29(41)14-15-32(31)42)23-45(34)22-27-11-8-7-9-12-27;1-5-26(42)12-9-16-38-33(44)29(37)15-17-40(31(43)22-41)32(34(2,3)4)30-18-24(27-19-25(35)13-14-28(27)36)21-39(30)20-23-10-7-6-8-11-23/h2*5-7,9-10,14-15,22-23,25,27,29-30,35,41,50H,8,11-13,16-21,24,26,46H2,1-4H3;7-9,11-12,14-15,20-21,23,25-26,33,36H,10,13,16-19,22,24,43H2,1-6H3,(H,44,50);6-8,10-11,13-14,18-19,21,29,32,41H,5,9,12,15-17,20,22,37H2,1-4H3,(H,38,44)/t27?,29-,30+,35-,41-;27?,29-,30-,35-,41-;25?,26-,33-,36-;29-,32-/m0000/s1
InChIKeyNWWRSIABAOJQHQ-BNEGWREPSA-N
XLogP22.45
TPSA547.72 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds66
Heavy Atoms207
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002868.46
LogP ≤ 522.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The IUPAC name of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (CID 159908564) is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.
What is the SMILES notation for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The canonical SMILES for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is CC1CC(=O)N(CCCC(=O)[C@@H]2CC[C@H](CC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c3cc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C(C)(C)C)C2)C1=O.CC1CC(=O)N(CCCC(=O)[C@H]2CC[C@H](CC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c3cc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C(C)(C)C)C2)C1=O.CCC(=O)CCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CO[C@@H](C)C(=O)N(CC[C@H](N)C(=O)NCCCC(=O)CN1C(=O)CC(C)C1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The InChIKey is NWWRSIABAOJQHQ-BNEGWREPSA-N. The full InChI is InChI=1S/2C43H54F2N4O6.C40H51F2N5O6.C34H44F2N4O4/c2*1-27-19-39(53)49(42(27)55)17-8-11-37(51)30-13-12-29(20-30)21-38(52)35(46)16-18-48(40(54)26-50)41(43(2,3)4)36-22-31(33-23-32(44)14-15-34(33)45)25-47(36)24-28-9-6-5-7-10-28;1-25-19-35(49)47(38(25)51)24-30(48)13-10-17-44-37(50)33(43)16-18-46(39(52)26(2)53-6)36(40(3,4)5)34-20-28(31-21-29(41)14-15-32(31)42)23-45(34)22-27-11-8-7-9-12-27;1-5-26(42)12-9-16-38-33(44)29(37)15-17-40(31(43)22-41)32(34(2,3)4)30-18-24(27-19-25(35)13-14-28(27)36)21-39(30)20-23-10-7-6-8-11-23/h2*5-7,9-10,14-15,22-23,25,27,29-30,35,41,50H,8,11-13,16-21,24,26,46H2,1-4H3;7-9,11-12,14-15,20-21,23,25-26,33,36H,10,13,16-19,22,24,43H2,1-6H3,(H,44,50);6-8,10-11,13-14,18-19,21,29,32,41H,5,9,12,15-17,20,22,37H2,1-4H3,(H,38,44)/t27?,29-,30+,35-,41-;27?,29-,30-,35-,41-;25?,26-,33-,36-;29-,32-/m0000/s1.
What are the key properties of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide has a molecular weight of 2868.46 g/mol, XLogP of 22.45, 66 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide;(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-methoxypropanoyl]amino]-N-[5-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]butanamide;N-[(3S)-3-amino-5-[(1S,3S)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;N-[(3S)-3-amino-5-[(1S,3R)-3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoyl]cyclopentyl]-4-oxopentyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is sourced from PubChem (CID 159908564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).