N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C37H43N5O5 — CID 6539271

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1
InChIInChI=1S/C37H43N5O5/c1-24(2)34(42-36(45)29-17-9-10-19-39-29)37(46)41-30(21-25-12-5-4-6-13-25)32(43)23-40-31(35(38)44)22-26-14-11-15-27(20-26)28-16-7-8-18-33(28)47-3/h4-20,24,30-32,34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,34-/m0/s1
InChIKeyNHXBRMTYDNOYDY-SUGCFTRWSA-N
MW637.78 g/mol
LogP3.29
Rot. Bonds16

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

N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539271) has the molecular formula C37H43N5O5 and a molecular weight of 637.78 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539271
Molecular FormulaC37H43N5O5
Molecular Weight637.78 g/mol
Exact Mass637.33
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1
InChIInChI=1S/C37H43N5O5/c1-24(2)34(42-36(45)29-17-9-10-19-39-29)37(46)41-30(21-25-12-5-4-6-13-25)32(43)23-40-31(35(38)44)22-26-14-11-15-27(20-26)28-16-7-8-18-33(28)47-3/h4-20,24,30-32,34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,34-/m0/s1
InChIKeyNHXBRMTYDNOYDY-SUGCFTRWSA-N
XLogP3.29
TPSA155.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.78
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539271) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is COc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is NHXBRMTYDNOYDY-SUGCFTRWSA-N. The full InChI is InChI=1S/C37H43N5O5/c1-24(2)34(42-36(45)29-17-9-10-19-39-29)37(46)41-30(21-25-12-5-4-6-13-25)32(43)23-40-31(35(38)44)22-26-14-11-15-27(20-26)28-16-7-8-18-33(28)47-3/h4-20,24,30-32,34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 637.78 g/mol, XLogP of 3.29, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).