(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C70H107N9O16 — CID 161211765

About (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 161211765) has the molecular formula C70H107N9O16 and a molecular weight of 1330.67 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 161211765
• Molecular Formula: C70H107N9O16
• Molecular Weight: 1330.67 g/mol
• Exact Mass: 1329.78
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCOC(=O)N(C)C(C)(C)C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C.Cc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C42H68N4O10.C28H39N5O6/c1-13-27(5)36(44(9)39(50)30(26(3)4)24-34(47)42(7,8)45(10)41(53)56-14-2)33(54-11)25-35(48)46-22-18-21-32(46)37(55-12)28(6)38(49)43-31(40(51)52)23-29-19-16-15-17-20-29;1-18(2)26(32-23(35)8-4-5-16-33-24(36)13-14-25(33)37)22(34)17-20(7-6-15-30-28(29)39)27(38)31-21-11-9-19(3)10-12-21/h15-17,19-20,26-28,30-33,36-37H,13-14,18,21-25H2,1-12H3,(H,43,49)(H,51,52);9-14,18,20,26H,4-8,15-17H2,1-3H3,(H,31,38)(H,32,35)(H3,29,30,39)/t27-,28+,30-,31-,32-,33+,36-,37+;20?,26-/m00/s1
• InChIKey: UWIFGNCNKUCMLW-MTDXJLJUSA-N
• XLogP: 7.01
• TPSA: 339.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1330.67
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 161211765) is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCOC(=O)N(C)C(C)(C)C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C.Cc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is UWIFGNCNKUCMLW-MTDXJLJUSA-N. The full InChI is InChI=1S/C42H68N4O10.C28H39N5O6/c1-13-27(5)36(44(9)39(50)30(26(3)4)24-34(47)42(7,8)45(10)41(53)56-14-2)33(54-11)25-35(48)46-22-18-21-32(46)37(55-12)28(6)38(49)43-31(40(51)52)23-29-19-16-15-17-20-29;1-18(2)26(32-23(35)8-4-5-16-33-24(36)13-14-25(33)37)22(34)17-20(7-6-15-30-28(29)39)27(38)31-21-11-9-19(3)10-12-21/h15-17,19-20,26-28,30-33,36-37H,13-14,18,21-25H2,1-12H3,(H,43,49)(H,51,52);9-14,18,20,26H,4-8,15-17H2,1-3H3,(H,31,38)(H,32,35)(H3,29,30,39)/t27-,28+,30-,31-,32-,33+,36-,37+;20?,26-/m00/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1330.67 g/mol, XLogP of 7.01, 38 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-6-methyl-N-(4-methylphenyl)-4-oxoheptanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-[ethoxycarbonyl(methyl)amino]-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 161211765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).