(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide

C20H38N6O4 — CID 10365153

IUPAC(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H38N6O4/c1-6-13(4)17(26-18(29)16(10-12(2)3)24-14(5)28)19(30)25-15(11-27)8-7-9-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,30)(H,26,29)(H4,21,22,23)/t13-,15-,16-,17-/m0/s1
InChIKeyFVYMUBVDOSCORG-HJWJTTGWSA-N
MW426.56 g/mol
LogP-0.19
Rot. Bonds14

About (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 10365153) has the molecular formula C20H38N6O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide
PubChem CID10365153
Molecular FormulaC20H38N6O4
Molecular Weight426.56 g/mol
Exact Mass426.30
IUPAC Name(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H38N6O4/c1-6-13(4)17(26-18(29)16(10-12(2)3)24-14(5)28)19(30)25-15(11-27)8-7-9-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,30)(H,26,29)(H4,21,22,23)/t13-,15-,16-,17-/m0/s1
InChIKeyFVYMUBVDOSCORG-HJWJTTGWSA-N
XLogP-0.19
TPSA168.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide (CID 10365153) is (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The InChIKey is FVYMUBVDOSCORG-HJWJTTGWSA-N. The full InChI is InChI=1S/C20H38N6O4/c1-6-13(4)17(26-18(29)16(10-12(2)3)24-14(5)28)19(30)25-15(11-27)8-7-9-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,30)(H,26,29)(H4,21,22,23)/t13-,15-,16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide?
(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide has a molecular weight of 426.56 g/mol, XLogP of -0.19, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 10365153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).