[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C74H118N8O15 — CID 162140148

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 162140148) has the molecular formula C74H118N8O15 and a molecular weight of 1359.80 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 162140148
• Molecular Formula: C74H118N8O15
• Molecular Weight: 1359.80 g/mol
• Exact Mass: 1358.87
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C42H71N3O7.C32H47N5O8/c1-14-28(6)39(44(11)42(50)32(26(2)3)24-35(47)38(27(4)5)43(9)10)36(51-12)25-37(48)45-22-18-21-33(45)41(52-13)30(8)34(46)23-29(7)40(49)31-19-16-15-17-20-31;1-20(2)29(36-27(40)10-6-5-7-16-37-28(41)17-21(3)31(37)43)26(39)18-24(9-8-15-34-32(33)44)30(42)35-25-13-11-23(12-14-25)19-45-22(4)38/h15-17,19-20,26-30,32-33,36,38-41,49H,14,18,21-25H2,1-13H3;11-14,20-21,24,29H,5-10,15-19H2,1-4H3,(H,35,42)(H,36,40)(H3,33,34,44)/t28-,29-,30-,32-,33-,36+,38-,39-,40+,41+;21?,24-,29+/m01/s1
• InChIKey: ZJUYMQANZLVEHB-GZRKSPDKSA-N
• XLogP: 8.86
• TPSA: 310.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.80
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 162140148) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is ZJUYMQANZLVEHB-GZRKSPDKSA-N. The full InChI is InChI=1S/C42H71N3O7.C32H47N5O8/c1-14-28(6)39(44(11)42(50)32(26(2)3)24-35(47)38(27(4)5)43(9)10)36(51-12)25-37(48)45-22-18-21-33(45)41(52-13)30(8)34(46)23-29(7)40(49)31-19-16-15-17-20-31;1-20(2)29(36-27(40)10-6-5-7-16-37-28(41)17-21(3)31(37)43)26(39)18-24(9-8-15-34-32(33)44)30(42)35-25-13-11-23(12-14-25)19-45-22(4)38/h15-17,19-20,26-30,32-33,36,38-41,49H,14,18,21-25H2,1-13H3;11-14,20-21,24,29H,5-10,15-19H2,1-4H3,(H,35,42)(H,36,40)(H3,33,34,44)/t28-,29-,30-,32-,33-,36+,38-,39-,40+,41+;21?,24-,29+/m01/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 1359.80 g/mol, XLogP of 8.86, 41 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 162140148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).