(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide

C32H50N8O5 — CID 24971349

IUPAC(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide
SMILESCOc1ccc2cc([C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N)ccc2c1
InChIInChI=1S/C32H50N8O5/c1-21(22-11-12-24-19-26(45-2)14-13-23(24)18-22)29(42)39-28(10-4-6-16-34)31(44)40-27(9-3-5-15-33)30(43)38-25(20-41)8-7-17-37-32(35)36/h11-14,18-21,25,27-28H,3-10,15-17,33-34H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t21-,25-,27-,28-/m0/s1
InChIKeyAEFSXAGZQBEDMM-JZVZSRTGSA-N
MW626.80 g/mol
LogP0.92
Rot. Bonds21

About (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide (PubChem CID 24971349) has the molecular formula C32H50N8O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide
PubChem CID24971349
Molecular FormulaC32H50N8O5
Molecular Weight626.80 g/mol
Exact Mass626.39
IUPAC Name(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide
SMILESCOc1ccc2cc([C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N)ccc2c1
InChIInChI=1S/C32H50N8O5/c1-21(22-11-12-24-19-26(45-2)14-13-23(24)18-22)29(42)39-28(10-4-6-16-34)31(44)40-27(9-3-5-15-33)30(43)38-25(20-41)8-7-17-37-32(35)36/h11-14,18-21,25,27-28H,3-10,15-17,33-34H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t21-,25-,27-,28-/m0/s1
InChIKeyAEFSXAGZQBEDMM-JZVZSRTGSA-N
XLogP0.92
TPSA230.04 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 50.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide (CID 24971349) is (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide is COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N)ccc2c1.
What is the InChIKey of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide?
The InChIKey is AEFSXAGZQBEDMM-JZVZSRTGSA-N. The full InChI is InChI=1S/C32H50N8O5/c1-21(22-11-12-24-19-26(45-2)14-13-23(24)18-22)29(42)39-28(10-4-6-16-34)31(44)40-27(9-3-5-15-33)30(43)38-25(20-41)8-7-17-37-32(35)36/h11-14,18-21,25,27-28H,3-10,15-17,33-34H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t21-,25-,27-,28-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide has a molecular weight of 626.80 g/mol, XLogP of 0.92, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 24971349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).