N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide

C26H39N5O3S — CID 23647392

IUPACN-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
SMILESCCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](C)N)cc(N(C)C[C@H]2C[C@@H]2C)n1)S(C)(=O)=O
InChIInChI=1S/C26H39N5O3S/c1-6-12-31(35(5,33)34)25-16-21(15-24(29-25)30(4)17-22-13-18(22)2)26(32)28-23(19(3)27)14-20-10-8-7-9-11-20/h7-11,15-16,18-19,22-23H,6,12-14,17,27H2,1-5H3,(H,28,32)/t18-,19-,22+,23-/m0/s1
InChIKeyRSJGSKPMYGFGRC-LBVMUVSTSA-N
MW501.70 g/mol
LogP3.04
Rot. Bonds12

About N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide

N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide (PubChem CID 23647392) has the molecular formula C26H39N5O3S and a molecular weight of 501.70 g/mol. Its IUPAC name is N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
PubChem CID23647392
Molecular FormulaC26H39N5O3S
Molecular Weight501.70 g/mol
Exact Mass501.28
IUPAC NameN-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
SMILESCCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](C)N)cc(N(C)C[C@H]2C[C@@H]2C)n1)S(C)(=O)=O
InChIInChI=1S/C26H39N5O3S/c1-6-12-31(35(5,33)34)25-16-21(15-24(29-25)30(4)17-22-13-18(22)2)26(32)28-23(19(3)27)14-20-10-8-7-9-11-20/h7-11,15-16,18-19,22-23H,6,12-14,17,27H2,1-5H3,(H,28,32)/t18-,19-,22+,23-/m0/s1
InChIKeyRSJGSKPMYGFGRC-LBVMUVSTSA-N
XLogP3.04
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide (CID 23647392) is N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide is CCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](C)N)cc(N(C)C[C@H]2C[C@@H]2C)n1)S(C)(=O)=O.
What is the InChIKey of N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The InChIKey is RSJGSKPMYGFGRC-LBVMUVSTSA-N. The full InChI is InChI=1S/C26H39N5O3S/c1-6-12-31(35(5,33)34)25-16-21(15-24(29-25)30(4)17-22-13-18(22)2)26(32)28-23(19(3)27)14-20-10-8-7-9-11-20/h7-11,15-16,18-19,22-23H,6,12-14,17,27H2,1-5H3,(H,28,32)/t18-,19-,22+,23-/m0/s1.
What are the key properties of N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide has a molecular weight of 501.70 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 23647392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).