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

C20H40N8O4 — CID 44568530

IUPAC(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H40N8O4/c1-14(30)26-16(8-2-4-10-21)19(32)28-17(9-3-5-11-22)18(31)27-15(13-29)7-6-12-25-20(23)24/h13,15-17H,2-12,21-22H2,1H3,(H,26,30)(H,27,31)(H,28,32)(H4,23,24,25)/t15-,16-,17-/m0/s1
InChIKeyZFVCXLDFEURTIP-ULQDDVLXSA-N
MW456.59 g/mol
LogP-2.03
Rot. Bonds18

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

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 44568530) has the molecular formula C20H40N8O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
PubChem CID44568530
Molecular FormulaC20H40N8O4
Molecular Weight456.59 g/mol
Exact Mass456.32
IUPAC Name(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H40N8O4/c1-14(30)26-16(8-2-4-10-21)19(32)28-17(9-3-5-11-22)18(31)27-15(13-29)7-6-12-25-20(23)24/h13,15-17H,2-12,21-22H2,1H3,(H,26,30)(H,27,31)(H,28,32)(H4,23,24,25)/t15-,16-,17-/m0/s1
InChIKeyZFVCXLDFEURTIP-ULQDDVLXSA-N
XLogP-2.03
TPSA220.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 5-2.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 25077385
(2S)-2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}amino)-N-[(2S)-2-acetamido-4-methylpentanoyl]-4-methylpentanamide
CID 3033938
Ac-ARA-NH2
CID 46864279
Leupeptin Ac-LL
CID 5284408
Ac-Leu-Leu-Arg-For
CID 10095492
(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 137348621
N~5~-(Diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithinamide
CID 57358476
Ac-Leu-Ile-Arg-al
CID 10365153
H-Gly-Arg-Lys-Lys-Arg-Arg-Gln-Arg-Arg-Arg-NH2
CID 44452228
((S)-1-{[(1-Formyl-4-guanidino-butylcarbamoyl)-methyl]-carbamoyl}-4-guanidino-butyl)-carbamic acid tert-butyl ester
CID 53800364
(S)-2-Amino-5-guanidino-pentanoic acid [(1-formyl-4-guanidino-butylcarbamoyl)-methyl]-amide
CID 53864431

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?
The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (CID 44568530) is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?
The InChIKey is ZFVCXLDFEURTIP-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H40N8O4/c1-14(30)26-16(8-2-4-10-21)19(32)28-17(9-3-5-11-22)18(31)27-15(13-29)7-6-12-25-20(23)24/h13,15-17H,2-12,21-22H2,1H3,(H,26,30)(H,27,31)(H,28,32)(H4,23,24,25)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 456.59 g/mol, XLogP of -2.03, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 44568530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).