(2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane

C75H119N11O12 — CID 162247320

About (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane

(2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane (PubChem CID 162247320) has the molecular formula C75H119N11O12 and a molecular weight of 1366.84 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane
• PubChem CID: 162247320
• Molecular Formula: C75H119N11O12
• Molecular Weight: 1366.84 g/mol
• Exact Mass: 1365.90
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane
• SMILES: C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.Cc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1
• InChI: InChI=1S/C41H70N6O7.C33H45N5O5.CH4/c1-14-27(6)36(46(11)41(52)34(25(2)3)44-40(51)35(26(4)5)45(9)10)32(53-12)24-33(48)47-22-18-21-31(47)37(54-13)28(7)38(49)43-30(39(50)42-8)23-29-19-16-15-17-20-29;1-23-15-17-26(18-16-23)35-31(41)27(13-8-9-19-34)37-32(42)28(22-25-11-5-3-6-12-25)36-29(39)14-7-4-10-20-38-30(40)21-24(2)33(38)43;/h15-17,19-20,25-28,30-32,34-37H,14,18,21-24H2,1-13H3,(H,42,50)(H,43,49)(H,44,51);3,5-6,11-12,15-18,24,27-28H,4,7-10,13-14,19-22,34H2,1-2H3,(H,35,41)(H,36,39)(H,37,42);1H4/t27-,28+,30-,31-,32+,34-,35?,36-,37+;24?,27-,28-;/m00./s1
• InChIKey: ZXMZNHDEWHQTCM-TYKUTWKKSA-N
• XLogP: 6.97
• TPSA: 300.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1366.84
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane (CID 162247320) is (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane is C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.Cc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane?

The InChIKey is ZXMZNHDEWHQTCM-TYKUTWKKSA-N. The full InChI is InChI=1S/C41H70N6O7.C33H45N5O5.CH4/c1-14-27(6)36(46(11)41(52)34(25(2)3)44-40(51)35(26(4)5)45(9)10)32(53-12)24-33(48)47-22-18-21-31(47)37(54-13)28(7)38(49)43-30(39(50)42-8)23-29-19-16-15-17-20-29;1-23-15-17-26(18-16-23)35-31(41)27(13-8-9-19-34)37-32(42)28(22-25-11-5-3-6-12-25)36-29(39)14-7-4-10-20-38-30(40)21-24(2)33(38)43;/h15-17,19-20,25-28,30-32,34-37H,14,18,21-24H2,1-13H3,(H,42,50)(H,43,49)(H,44,51);3,5-6,11-12,15-18,24,27-28H,4,7-10,13-14,19-22,34H2,1-2H3,(H,35,41)(H,36,39)(H,37,42);1H4/t27-,28+,30-,31-,32+,34-,35?,36-,37+;24?,27-,28-;/m00./s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane?

(2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane has a molecular weight of 1366.84 g/mol, XLogP of 6.97, 38 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide;(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;methane is sourced from PubChem (CID 162247320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).