(4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

C35H66ClN11O7 — CID 11721925

About (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 11721925) has the molecular formula C35H66ClN11O7 and a molecular weight of 788.44 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 11721925
• Molecular Formula: C35H66ClN11O7
• Molecular Weight: 788.44 g/mol
• Exact Mass: 787.48
• IUPAC Name: (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCCl
• InChI: InChI=1S/C35H66ClN11O7/c1-2-3-4-5-6-7-8-16-29(49)44-25(15-12-23-43-35(40)41)31(52)47-27(17-18-30(50)51)33(54)46-26(13-9-10-21-37)32(53)45-24(28(48)19-20-36)14-11-22-42-34(38)39/h24-27H,2-23,37H2,1H3,(H,44,49)(H,45,53)(H,46,54)(H,47,52)(H,50,51)(H4,38,39,42)(H4,40,41,43)/t24-,25-,26-,27-/m0/s1
• InChIKey: WCRFEEXFRNMGLW-FWEHEUNISA-N
• XLogP: 0.37
• TPSA: 325.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.44
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (CID 11721925) is (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCCl.

What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is WCRFEEXFRNMGLW-FWEHEUNISA-N. The full InChI is InChI=1S/C35H66ClN11O7/c1-2-3-4-5-6-7-8-16-29(49)44-25(15-12-23-43-35(40)41)31(52)47-27(17-18-30(50)51)33(54)46-26(13-9-10-21-37)32(53)45-24(28(48)19-20-36)14-11-22-42-34(38)39/h24-27H,2-23,37H2,1H3,(H,44,49)(H,45,53)(H,46,54)(H,47,52)(H,50,51)(H4,38,39,42)(H4,40,41,43)/t24-,25-,26-,27-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 788.44 g/mol, XLogP of 0.37, 33 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11721925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).