[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate

C59H74F2N10O12 — CID 90457376

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(O)C(=O)N(C[C@@H]1CN(C(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C[C@H]1O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C59H74F2N10O12/c1-36(2)52(67-49(74)14-8-5-9-26-70-50(75)21-22-51(70)76)56(78)66-46(13-10-25-63-58(62)80)55(77)64-43-18-15-39(16-19-43)35-83-59(81)69-31-41(48(73)34-69)32-71(57(79)37(3)72)53(40-23-27-82-28-24-40)54-65-47(44-29-42(60)17-20-45(44)61)33-68(54)30-38-11-6-4-7-12-38/h4,6-7,11-12,15-22,29,33,36-37,40-41,46,48,52-53,72-73H,5,8-10,13-14,23-28,30-32,34-35H2,1-3H3,(H,64,77)(H,66,78)(H,67,74)(H3,62,63,80)/t37?,41-,46?,48+,52?,53+/m0/s1
InChIKeyATLCHQKFZUSTRA-VNFXGRGQSA-N
MW1153.29 g/mol
LogP4.68
Rot. Bonds27

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 90457376) has the molecular formula C59H74F2N10O12 and a molecular weight of 1153.29 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID90457376
Molecular FormulaC59H74F2N10O12
Molecular Weight1153.29 g/mol
Exact Mass1152.55
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(O)C(=O)N(C[C@@H]1CN(C(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C[C@H]1O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C59H74F2N10O12/c1-36(2)52(67-49(74)14-8-5-9-26-70-50(75)21-22-51(70)76)56(78)66-46(13-10-25-63-58(62)80)55(77)64-43-18-15-39(16-19-43)35-83-59(81)69-31-41(48(73)34-69)32-71(57(79)37(3)72)53(40-23-27-82-28-24-40)54-65-47(44-29-42(60)17-20-45(44)61)33-68(54)30-38-11-6-4-7-12-38/h4,6-7,11-12,15-22,29,33,36-37,40-41,46,48,52-53,72-73H,5,8-10,13-14,23-28,30-32,34-35H2,1-3H3,(H,64,77)(H,66,78)(H,67,74)(H3,62,63,80)/t37?,41-,46?,48+,52?,53+/m0/s1
InChIKeyATLCHQKFZUSTRA-VNFXGRGQSA-N
XLogP4.68
TPSA297.16 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.29
LogP ≤ 54.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 90457376) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate is CC(O)C(=O)N(C[C@@H]1CN(C(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C[C@H]1O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is ATLCHQKFZUSTRA-VNFXGRGQSA-N. The full InChI is InChI=1S/C59H74F2N10O12/c1-36(2)52(67-49(74)14-8-5-9-26-70-50(75)21-22-51(70)76)56(78)66-46(13-10-25-63-58(62)80)55(77)64-43-18-15-39(16-19-43)35-83-59(81)69-31-41(48(73)34-69)32-71(57(79)37(3)72)53(40-23-27-82-28-24-40)54-65-47(44-29-42(60)17-20-45(44)61)33-68(54)30-38-11-6-4-7-12-38/h4,6-7,11-12,15-22,29,33,36-37,40-41,46,48,52-53,72-73H,5,8-10,13-14,23-28,30-32,34-35H2,1-3H3,(H,64,77)(H,66,78)(H,67,74)(H3,62,63,80)/t37?,41-,46?,48+,52?,53+/m0/s1.
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 1153.29 g/mol, XLogP of 4.68, 27 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-(2-hydroxypropanoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90457376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).