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

C38H41N5O5 — CID 6539337

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(N)=O
InChIInChI=1S/C38H41N5O5/c1-24(2)35(43-37(46)29-13-8-9-19-40-29)38(47)42-30(20-25-10-4-3-5-11-25)32(44)23-41-31(36(39)45)21-26-15-17-27(18-16-26)34-22-28-12-6-7-14-33(28)48-34/h3-19,22,24,30-32,35,41,44H,20-21,23H2,1-2H3,(H2,39,45)(H,42,47)(H,43,46)/t30-,31-,32-,35-/m0/s1
InChIKeyUTGLNRLKXCBKGB-ABVVNCBOSA-N
MW647.78 g/mol
LogP4.02
Rot. Bonds15

About N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)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-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539337) has the molecular formula C38H41N5O5 and a molecular weight of 647.78 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)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-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539337
Molecular FormulaC38H41N5O5
Molecular Weight647.78 g/mol
Exact Mass647.31
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(N)=O
InChIInChI=1S/C38H41N5O5/c1-24(2)35(43-37(46)29-13-8-9-19-40-29)38(47)42-30(20-25-10-4-3-5-11-25)32(44)23-41-31(36(39)45)21-26-15-17-27(18-16-26)34-22-28-12-6-7-14-33(28)48-34/h3-19,22,24,30-32,35,41,44H,20-21,23H2,1-2H3,(H2,39,45)(H,42,47)(H,43,46)/t30-,31-,32-,35-/m0/s1
InChIKeyUTGLNRLKXCBKGB-ABVVNCBOSA-N
XLogP4.02
TPSA159.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.78
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)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-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539337) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)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-[4-(1-benzofuran-2-yl)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-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)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 UTGLNRLKXCBKGB-ABVVNCBOSA-N. The full InChI is InChI=1S/C38H41N5O5/c1-24(2)35(43-37(46)29-13-8-9-19-40-29)38(47)42-30(20-25-10-4-3-5-11-25)32(44)23-41-31(36(39)45)21-26-15-17-27(18-16-26)34-22-28-12-6-7-14-33(28)48-34/h3-19,22,24,30-32,35,41,44H,20-21,23H2,1-2H3,(H2,39,45)(H,42,47)(H,43,46)/t30-,31-,32-,35-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)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-[4-(1-benzofuran-2-yl)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 647.78 g/mol, XLogP of 4.02, 15 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-[4-(1-benzofuran-2-yl)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 6539337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).