(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

C50H96N16O13 — CID 163779365

About (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide (PubChem CID 163779365) has the molecular formula C50H96N16O13 and a molecular weight of 1129.42 g/mol. Its IUPAC name is (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide.

Molecular Properties

• Compound Name: (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
• PubChem CID: 163779365
• Molecular Formula: C50H96N16O13
• Molecular Weight: 1129.42 g/mol
• Exact Mass: 1128.73
• IUPAC Name: (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
• SMILES: CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](C)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)[C@@H](C)O
• InChI: InChI=1S/C50H96N16O13/c1-8-28(4)11-9-10-12-39(70)59-33(14-20-52)47(76)66-41(31(7)68)50(79)64-35(16-22-54)45(74)63-37(46(75)61-32(13-19-51)43(72)58-26-38(56)69)18-24-57-49(78)40(30(6)67)65-48(77)36(17-23-55)62-44(73)34(15-21-53)60-42(71)29(5)25-27(2)3/h27-37,40-41,67-68H,8-26,51-55H2,1-7H3,(H2,56,69)(H,57,78)(H,58,72)(H,59,70)(H,60,71)(H,61,75)(H,62,73)(H,63,74)(H,64,79)(H,65,77)(H,66,76)/t28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1
• InChIKey: MNHRVKVZLMHWGT-QGXSYEEKSA-N
• XLogP: -6.23
• TPSA: 504.65 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.42
LogP ≤ 5	-6.23
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

The IUPAC name of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide (CID 163779365) is (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide.

What is the SMILES notation for (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

The canonical SMILES for (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide is CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](C)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)[C@@H](C)O.

What is the InChIKey of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

The InChIKey is MNHRVKVZLMHWGT-QGXSYEEKSA-N. The full InChI is InChI=1S/C50H96N16O13/c1-8-28(4)11-9-10-12-39(70)59-33(14-20-52)47(76)66-41(31(7)68)50(79)64-35(16-22-54)45(74)63-37(46(75)61-32(13-19-51)43(72)58-26-38(56)69)18-24-57-49(78)40(30(6)67)65-48(77)36(17-23-55)62-44(73)34(15-21-53)60-42(71)29(5)25-27(2)3/h27-37,40-41,67-68H,8-26,51-55H2,1-7H3,(H2,56,69)(H,57,78)(H,58,72)(H,59,70)(H,60,71)(H,61,75)(H,62,73)(H,63,74)(H,64,79)(H,65,77)(H,66,76)/t28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1.

What are the key properties of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide has a molecular weight of 1129.42 g/mol, XLogP of -6.23, 42 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide is sourced from PubChem (CID 163779365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).