N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

C27H38N8O4 — CID 46879333

IUPACN-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESCC[C@H](C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C27H38N8O4/c1-3-17(2)22(26(39)33-20(23(28)36)12-8-14-32-27(29)30)35-25(38)21(15-18-9-5-4-6-10-18)34-24(37)19-11-7-13-31-16-19/h4-7,9-11,13,16-17,20-22H,3,8,12,14-15H2,1-2H3,(H2,28,36)(H,33,39)(H,34,37)(H,35,38)(H4,29,30,32)/t17-,20-,21-,22?/m0/s1
InChIKeyZQJPROKGZSOEKR-JCRWLZENSA-N
MW538.65 g/mol
LogP-0.02
Rot. Bonds15

About N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (PubChem CID 46879333) has the molecular formula C27H38N8O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
PubChem CID46879333
Molecular FormulaC27H38N8O4
Molecular Weight538.65 g/mol
Exact Mass538.30
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESCC[C@H](C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C27H38N8O4/c1-3-17(2)22(26(39)33-20(23(28)36)12-8-14-32-27(29)30)35-25(38)21(15-18-9-5-4-6-10-18)34-24(37)19-11-7-13-31-16-19/h4-7,9-11,13,16-17,20-22H,3,8,12,14-15H2,1-2H3,(H2,28,36)(H,33,39)(H,34,37)(H,35,38)(H4,29,30,32)/t17-,20-,21-,22?/m0/s1
InChIKeyZQJPROKGZSOEKR-JCRWLZENSA-N
XLogP-0.02
TPSA207.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 5-0.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (CID 46879333) is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide is CC[C@H](C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The InChIKey is ZQJPROKGZSOEKR-JCRWLZENSA-N. The full InChI is InChI=1S/C27H38N8O4/c1-3-17(2)22(26(39)33-20(23(28)36)12-8-14-32-27(29)30)35-25(38)21(15-18-9-5-4-6-10-18)34-24(37)19-11-7-13-31-16-19/h4-7,9-11,13,16-17,20-22H,3,8,12,14-15H2,1-2H3,(H2,28,36)(H,33,39)(H,34,37)(H,35,38)(H4,29,30,32)/t17-,20-,21-,22?/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of -0.02, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46879333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).