(2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide

C46H78N10O9 — CID 167704666

About (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide

(2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide (PubChem CID 167704666) has the molecular formula C46H78N10O9 and a molecular weight of 915.19 g/mol. Its IUPAC name is (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide
• PubChem CID: 167704666
• Molecular Formula: C46H78N10O9
• Molecular Weight: 915.19 g/mol
• Exact Mass: 914.60
• IUPAC Name: (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide
• SMILES: CC[C@H](C)C(NC(=O)C(CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)=O)Cc1cnc[nH]1)C(C)C)C(=O)C[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C46H78N10O9/c1-10-28(8)41(39(60)21-31(42(48)62)16-25(2)3)56-45(65)34(27(6)7)22-38(59)35(12-11-15-52-46(49)50)54-43(63)30(13-14-40(47)61)20-37(58)36(17-26(4)5)55-44(64)32(18-29(9)57)19-33-23-51-24-53-33/h23-28,30-32,34-36,41H,10-22H2,1-9H3,(H2,47,61)(H2,48,62)(H,51,53)(H,54,63)(H,55,64)(H,56,65)(H4,49,50,52)/t28-,30+,31+,32-,34?,35-,36-,41?/m0/s1
• InChIKey: IOTNIHKJXIYOCL-CZZUTNKCSA-N
• XLogP: 2.33
• TPSA: 334.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.19
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide?

The IUPAC name of (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide (CID 167704666) is (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide.

What is the SMILES notation for (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide?

The canonical SMILES for (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide is CC[C@H](C)C(NC(=O)C(CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)=O)Cc1cnc[nH]1)C(C)C)C(=O)C[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide?

The InChIKey is IOTNIHKJXIYOCL-CZZUTNKCSA-N. The full InChI is InChI=1S/C46H78N10O9/c1-10-28(8)41(39(60)21-31(42(48)62)16-25(2)3)56-45(65)34(27(6)7)22-38(59)35(12-11-15-52-46(49)50)54-43(63)30(13-14-40(47)61)20-37(58)36(17-26(4)5)55-44(64)32(18-29(9)57)19-33-23-51-24-53-33/h23-28,30-32,34-36,41H,10-22H2,1-9H3,(H2,47,61)(H2,48,62)(H,51,53)(H,54,63)(H,55,64)(H,56,65)(H4,49,50,52)/t28-,30+,31+,32-,34?,35-,36-,41?/m0/s1.

What are the key properties of (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide?

(2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide has a molecular weight of 915.19 g/mol, XLogP of 2.33, 34 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4S,7S)-7-[[(3S,7R)-7-carbamoyl-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]-2-[(3S)-3-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-5-methyl-2-oxohexyl]pentanediamide is sourced from PubChem (CID 167704666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).