(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide

C44H73N11O6S — CID 58538176

About (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide

(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide (PubChem CID 58538176) has the molecular formula C44H73N11O6S and a molecular weight of 884.21 g/mol. Its IUPAC name is (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
• PubChem CID: 58538176
• Molecular Formula: C44H73N11O6S
• Molecular Weight: 884.21 g/mol
• Exact Mass: 883.55
• IUPAC Name: (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
• SMILES: CSCC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CC(=O)[C@@H](C)CCCN=C(N)N)CC(C)C)C(N)=O
• InChI: InChI=1S/C44H73N11O6S/c1-27(2)21-31(25-37(56)28(3)11-9-18-51-43(47)48)42(61)54-35(15-10-19-52-44(49)50)38(57)24-30(12-7-8-17-45)41(60)55-36(39(58)23-29(40(46)59)16-20-62-4)22-32-26-53-34-14-6-5-13-33(32)34/h5-6,13-14,26-31,35-36,53H,7-12,15-25,45H2,1-4H3,(H2,46,59)(H,54,61)(H,55,60)(H4,47,48,51)(H4,49,50,52)/t28-,29+,30+,31?,35-,36-/m0/s1
• InChIKey: WTKFRRMMCZWCDH-ROFKOWKLSA-N
• XLogP: 2.56
• TPSA: 323.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.21
LogP ≤ 5	2.56
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'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide?

The IUPAC name of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide (CID 58538176) is (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide?

The canonical SMILES for (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide is CSCC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CC(=O)[C@@H](C)CCCN=C(N)N)CC(C)C)C(N)=O.

What is the InChIKey of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide?

The InChIKey is WTKFRRMMCZWCDH-ROFKOWKLSA-N. The full InChI is InChI=1S/C44H73N11O6S/c1-27(2)21-31(25-37(56)28(3)11-9-18-51-43(47)48)42(61)54-35(15-10-19-52-44(49)50)38(57)24-30(12-7-8-17-45)41(60)55-36(39(58)23-29(40(46)59)16-20-62-4)22-32-26-53-34-14-6-5-13-33(32)34/h5-6,13-14,26-31,35-36,53H,7-12,15-25,45H2,1-4H3,(H2,46,59)(H,54,61)(H,55,60)(H4,47,48,51)(H4,49,50,52)/t28-,29+,30+,31?,35-,36-/m0/s1.

What are the key properties of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide?

(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide has a molecular weight of 884.21 g/mol, XLogP of 2.56, 33 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide is sourced from PubChem (CID 58538176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).