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

C25H37N5O3S — CID 11397650

IUPACN-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
SMILESCCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](C)N)cc(NCC2CC2C)n1)S(C)(=O)=O
InChIInChI=1S/C25H37N5O3S/c1-5-11-30(34(4,32)33)24-15-20(14-23(29-24)27-16-21-12-17(21)2)25(31)28-22(18(3)26)13-19-9-7-6-8-10-19/h6-10,14-15,17-18,21-22H,5,11-13,16,26H2,1-4H3,(H,27,29)(H,28,31)/t17?,18-,21?,22-/m0/s1
InChIKeyHITFAOMJVXRUGI-JLPSEHFJSA-N
MW487.67 g/mol
LogP3.01
Rot. Bonds12

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

N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide (PubChem CID 11397650) has the molecular formula C25H37N5O3S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
PubChem CID11397650
Molecular FormulaC25H37N5O3S
Molecular Weight487.67 g/mol
Exact Mass487.26
IUPAC NameN-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
SMILESCCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](C)N)cc(NCC2CC2C)n1)S(C)(=O)=O
InChIInChI=1S/C25H37N5O3S/c1-5-11-30(34(4,32)33)24-15-20(14-23(29-24)27-16-21-12-17(21)2)25(31)28-22(18(3)26)13-19-9-7-6-8-10-19/h6-10,14-15,17-18,21-22H,5,11-13,16,26H2,1-4H3,(H,27,29)(H,28,31)/t17?,18-,21?,22-/m0/s1
InChIKeyHITFAOMJVXRUGI-JLPSEHFJSA-N
XLogP3.01
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide (CID 11397650) is N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide is CCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](C)N)cc(NCC2CC2C)n1)S(C)(=O)=O.
What is the InChIKey of N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The InChIKey is HITFAOMJVXRUGI-JLPSEHFJSA-N. The full InChI is InChI=1S/C25H37N5O3S/c1-5-11-30(34(4,32)33)24-15-20(14-23(29-24)27-16-21-12-17(21)2)25(31)28-22(18(3)26)13-19-9-7-6-8-10-19/h6-10,14-15,17-18,21-22H,5,11-13,16,26H2,1-4H3,(H,27,29)(H,28,31)/t17?,18-,21?,22-/m0/s1.
What are the key properties of N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 3.01, 12 rotatable bonds, 3 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-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 11397650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).