(4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid

C49H66N10O9 — CID 163683529

About (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid

(4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid (PubChem CID 163683529) has the molecular formula C49H66N10O9 and a molecular weight of 939.13 g/mol. Its IUPAC name is (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid.

Molecular Properties

• Compound Name: (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid
• PubChem CID: 163683529
• Molecular Formula: C49H66N10O9
• Molecular Weight: 939.13 g/mol
• Exact Mass: 938.50
• IUPAC Name: (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid
• SMILES: CCC(C)[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCCNC(=O)/C=C/c1cccnc1)CC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C49H66N10O9/c1-4-31(2)38(47(67)58-41(45(50)65)15-10-26-55-48(51)52)29-42(61)40(21-23-44(63)64)57-46(66)35(13-7-8-25-54-43(62)22-18-34-12-9-24-53-30-34)28-37(60)27-33-16-19-36(20-17-33)56-49(68)59-39-14-6-5-11-32(39)3/h5-6,9,11-12,14,16-20,22,24,30-31,35,38,40-41H,4,7-8,10,13,15,21,23,25-29H2,1-3H3,(H2,50,65)(H,54,62)(H,57,66)(H,58,67)(H,63,64)(H4,51,52,55)(H2,56,59,68)/b22-18+/t31?,35?,38-,40-,41-/m0/s1
• InChIKey: DAJYKXWJBPNIID-PFAXJFJZSA-N
• XLogP: 4.15
• TPSA: 320.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.13
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid?

The IUPAC name of (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid (CID 163683529) is (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid.

What is the SMILES notation for (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid?

The canonical SMILES for (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid is CCC(C)[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCCNC(=O)/C=C/c1cccnc1)CC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid?

The InChIKey is DAJYKXWJBPNIID-PFAXJFJZSA-N. The full InChI is InChI=1S/C49H66N10O9/c1-4-31(2)38(47(67)58-41(45(50)65)15-10-26-55-48(51)52)29-42(61)40(21-23-44(63)64)57-46(66)35(13-7-8-25-54-43(62)22-18-34-12-9-24-53-30-34)28-37(60)27-33-16-19-36(20-17-33)56-49(68)59-39-14-6-5-11-32(39)3/h5-6,9,11-12,14,16-20,22,24,30-31,35,38,40-41H,4,7-8,10,13,15,21,23,25-29H2,1-3H3,(H2,50,65)(H,54,62)(H,57,66)(H,58,67)(H,63,64)(H4,51,52,55)(H2,56,59,68)/b22-18+/t31?,35?,38-,40-,41-/m0/s1.

What are the key properties of (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid?

(4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid has a molecular weight of 939.13 g/mol, XLogP of 4.15, 30 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid is sourced from PubChem (CID 163683529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).