N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide

C30H55N7O5 — CID 72713075

IUPACN-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C30H55N7O5/c1-4-5-6-7-8-15-26(38)34-22(2)16-18-28(40)37-25(14-10-12-21-32)30(42)35-23(3)17-19-27(39)36-24(29(33)41)13-9-11-20-31/h16-19,22-25H,4-15,20-21,31-32H2,1-3H3,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/b18-16+,19-17+/t22-,23-,24-,25-/m0/s1
InChIKeyZDBVKOQQWMUGIB-OLJIXPHWSA-N
MW593.81 g/mol
LogP1.18
Rot. Bonds24

About N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide

N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide (PubChem CID 72713075) has the molecular formula C30H55N7O5 and a molecular weight of 593.81 g/mol. Its IUPAC name is N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide.

Molecular Properties

Compound NameN-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide
PubChem CID72713075
Molecular FormulaC30H55N7O5
Molecular Weight593.81 g/mol
Exact Mass593.43
IUPAC NameN-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C30H55N7O5/c1-4-5-6-7-8-15-26(38)34-22(2)16-18-28(40)37-25(14-10-12-21-32)30(42)35-23(3)17-19-27(39)36-24(29(33)41)13-9-11-20-31/h16-19,22-25H,4-15,20-21,31-32H2,1-3H3,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/b18-16+,19-17+/t22-,23-,24-,25-/m0/s1
InChIKeyZDBVKOQQWMUGIB-OLJIXPHWSA-N
XLogP1.18
TPSA211.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 51.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide?
The IUPAC name of N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide (CID 72713075) is N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide.
What is the SMILES notation for N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide?
The canonical SMILES for N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide?
The InChIKey is ZDBVKOQQWMUGIB-OLJIXPHWSA-N. The full InChI is InChI=1S/C30H55N7O5/c1-4-5-6-7-8-15-26(38)34-22(2)16-18-28(40)37-25(14-10-12-21-32)30(42)35-23(3)17-19-27(39)36-24(29(33)41)13-9-11-20-31/h16-19,22-25H,4-15,20-21,31-32H2,1-3H3,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/b18-16+,19-17+/t22-,23-,24-,25-/m0/s1.
What are the key properties of N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide?
N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide has a molecular weight of 593.81 g/mol, XLogP of 1.18, 24 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]octanamide is sourced from PubChem (CID 72713075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).