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

C20H40N10O4 — CID 44568611

IUPAC(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H40N10O4/c1-13(32)28-15(7-2-3-9-21)18(34)30-16(8-5-11-27-20(24)25)17(33)29-14(12-31)6-4-10-26-19(22)23/h12,14-16H,2-11,21H2,1H3,(H,28,32)(H,29,33)(H,30,34)(H4,22,23,26)(H4,24,25,27)/t14-,15-,16-/m0/s1
InChIKeyGKPWPAGTMGHKFJ-JYJNAYRXSA-N
MW484.61 g/mol
LogP-3.10
Rot. Bonds18

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

(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide (PubChem CID 44568611) has the molecular formula C20H40N10O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide
PubChem CID44568611
Molecular FormulaC20H40N10O4
Molecular Weight484.61 g/mol
Exact Mass484.32
IUPAC Name(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H40N10O4/c1-13(32)28-15(7-2-3-9-21)18(34)30-16(8-5-11-27-20(24)25)17(33)29-14(12-31)6-4-10-26-19(22)23/h12,14-16H,2-11,21H2,1H3,(H,28,32)(H,29,33)(H,30,34)(H4,22,23,26)(H4,24,25,27)/t14-,15-,16-/m0/s1
InChIKeyGKPWPAGTMGHKFJ-JYJNAYRXSA-N
XLogP-3.10
TPSA259.19 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide (CID 44568611) is (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide?
The InChIKey is GKPWPAGTMGHKFJ-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H40N10O4/c1-13(32)28-15(7-2-3-9-21)18(34)30-16(8-5-11-27-20(24)25)17(33)29-14(12-31)6-4-10-26-19(22)23/h12,14-16H,2-11,21H2,1H3,(H,28,32)(H,29,33)(H,30,34)(H4,22,23,26)(H4,24,25,27)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide?
(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide has a molecular weight of 484.61 g/mol, XLogP of -3.10, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 44568611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).