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]cyclohexanecarboxamide

C39H48N4O5 — CID 6539345

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]cyclohexanecarboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(N)=O
InChIInChI=1S/C39H48N4O5/c1-25(2)36(43-38(46)29-13-7-4-8-14-29)39(47)42-31(21-26-11-5-3-6-12-26)33(44)24-41-32(37(40)45)22-27-17-19-28(20-18-27)35-23-30-15-9-10-16-34(30)48-35/h3,5-6,9-12,15-20,23,25,29,31-33,36,41,44H,4,7-8,13-14,21-22,24H2,1-2H3,(H2,40,45)(H,42,47)(H,43,46)/t31-,32-,33-,36-/m0/s1
InChIKeyZINCNLAHMUDYMH-RKNDVXSYSA-N
MW652.84 g/mol
LogP4.90
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]cyclohexanecarboxamide

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]cyclohexanecarboxamide (PubChem CID 6539345) has the molecular formula C39H48N4O5 and a molecular weight of 652.84 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide
PubChem CID6539345
Molecular FormulaC39H48N4O5
Molecular Weight652.84 g/mol
Exact Mass652.36
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]cyclohexanecarboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(N)=O
InChIInChI=1S/C39H48N4O5/c1-25(2)36(43-38(46)29-13-7-4-8-14-29)39(47)42-31(21-26-11-5-3-6-12-26)33(44)24-41-32(37(40)45)22-27-17-19-28(20-18-27)35-23-30-15-9-10-16-34(30)48-35/h3,5-6,9-12,15-20,23,25,29,31-33,36,41,44H,4,7-8,13-14,21-22,24H2,1-2H3,(H2,40,45)(H,42,47)(H,43,46)/t31-,32-,33-,36-/m0/s1
InChIKeyZINCNLAHMUDYMH-RKNDVXSYSA-N
XLogP4.90
TPSA146.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.84
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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]cyclohexanecarboxamide 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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide (CID 6539345) 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]cyclohexanecarboxamide.
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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide is CC(C)[C@H](NC(=O)C1CCCCC1)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]cyclohexanecarboxamide?
The InChIKey is ZINCNLAHMUDYMH-RKNDVXSYSA-N. The full InChI is InChI=1S/C39H48N4O5/c1-25(2)36(43-38(46)29-13-7-4-8-14-29)39(47)42-31(21-26-11-5-3-6-12-26)33(44)24-41-32(37(40)45)22-27-17-19-28(20-18-27)35-23-30-15-9-10-16-34(30)48-35/h3,5-6,9-12,15-20,23,25,29,31-33,36,41,44H,4,7-8,13-14,21-22,24H2,1-2H3,(H2,40,45)(H,42,47)(H,43,46)/t31-,32-,33-,36-/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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide has a molecular weight of 652.84 g/mol, XLogP of 4.90, 15 rotatable bonds, 5 hydrogen bond donors, and 6 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]cyclohexanecarboxamide is sourced from PubChem (CID 6539345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).