N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide

C22H30N4O3 — CID 6539258

IUPACN-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(N)=O
InChIInChI=1S/C22H30N4O3/c1-15(2)12-19(21(23)28)25-14-20(27)18(13-16-8-4-3-5-9-16)26-22(29)17-10-6-7-11-24-17/h3-11,15,18-20,25,27H,12-14H2,1-2H3,(H2,23,28)(H,26,29)/t18-,19-,20-/m0/s1
InChIKeyKIJVXDJZFILBNC-UFYCRDLUSA-N
MW398.51 g/mol
LogP1.27
Rot. Bonds11

About N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide

N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539258) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide
PubChem CID6539258
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(N)=O
InChIInChI=1S/C22H30N4O3/c1-15(2)12-19(21(23)28)25-14-20(27)18(13-16-8-4-3-5-9-16)26-22(29)17-10-6-7-11-24-17/h3-11,15,18-20,25,27H,12-14H2,1-2H3,(H2,23,28)(H,26,29)/t18-,19-,20-/m0/s1
InChIKeyKIJVXDJZFILBNC-UFYCRDLUSA-N
XLogP1.27
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide (CID 6539258) is N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide is CC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(N)=O.
What is the InChIKey of N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide?
The InChIKey is KIJVXDJZFILBNC-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15(2)12-19(21(23)28)25-14-20(27)18(13-16-8-4-3-5-9-16)26-22(29)17-10-6-7-11-24-17/h3-11,15,18-20,25,27H,12-14H2,1-2H3,(H2,23,28)(H,26,29)/t18-,19-,20-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide?
N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.27, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).