(3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate

C35H64N9O10- — CID 58005056

About (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate

(3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate (PubChem CID 58005056) has the molecular formula C35H64N9O10- and a molecular weight of 770.95 g/mol. Its IUPAC name is (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate
• PubChem CID: 58005056
• Molecular Formula: C35H64N9O10-
• Molecular Weight: 770.95 g/mol
• Exact Mass: 770.48
• IUPAC Name: (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate
• SMILES: CCCCC(NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CC(=O)[O-])NC)C(=O)N[C@@H](CO)C(=O)NC(CCCC)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C35H65N9O10/c1-6-9-14-23(42-34(53)26(38-5)19-28(46)47)31(50)39-21(4)30(49)41-24(15-10-7-2)33(52)44-27(20-45)35(54)43-25(16-11-8-3)32(51)40-22(29(37)48)17-12-13-18-36/h21-27,38,45H,6-20,36H2,1-5H3,(H2,37,48)(H,39,50)(H,40,51)(H,41,49)(H,42,53)(H,43,54)(H,44,52)(H,46,47)/p-1/t21-,22-,23?,24?,25?,26-,27-/m0/s1
• InChIKey: QNTFTAPIAXWQJE-RSALGUFNSA-M
• XLogP: -3.18
• TPSA: 316.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.95
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate?

The IUPAC name of (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate (CID 58005056) is (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate.

What is the SMILES notation for (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate?

The canonical SMILES for (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate is CCCCC(NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CC(=O)[O-])NC)C(=O)N[C@@H](CO)C(=O)NC(CCCC)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate?

The InChIKey is QNTFTAPIAXWQJE-RSALGUFNSA-M. The full InChI is InChI=1S/C35H65N9O10/c1-6-9-14-23(42-34(53)26(38-5)19-28(46)47)31(50)39-21(4)30(49)41-24(15-10-7-2)33(52)44-27(20-45)35(54)43-25(16-11-8-3)32(51)40-22(29(37)48)17-12-13-18-36/h21-27,38,45H,6-20,36H2,1-5H3,(H2,37,48)(H,39,50)(H,40,51)(H,41,49)(H,42,53)(H,43,54)(H,44,52)(H,46,47)/p-1/t21-,22-,23?,24?,25?,26-,27-/m0/s1.

What are the key properties of (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate?

(3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate has a molecular weight of 770.95 g/mol, XLogP of -3.18, 30 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 58005056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).