N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide

C43H50N6O4 — CID 6539330

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)cnn1-c1ccccc1
InChIInChI=1S/C43H50N6O4/c1-4-14-38-35(27-46-49(38)34-19-12-7-13-20-34)42(52)48-40(29(2)3)43(53)47-36(25-30-15-8-5-9-16-30)39(50)28-45-37(41(44)51)26-31-21-23-33(24-22-31)32-17-10-6-11-18-32/h5-13,15-24,27,29,36-37,39-40,45,50H,4,14,25-26,28H2,1-3H3,(H2,44,51)(H,47,53)(H,48,52)/t36-,37-,39-,40-/m0/s1
InChIKeyKRRTZBKOMSWLBV-HZWDEHNZSA-N
MW714.91 g/mol
LogP5.02
Rot. Bonds18

About N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide

N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide (PubChem CID 6539330) has the molecular formula C43H50N6O4 and a molecular weight of 714.91 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
PubChem CID6539330
Molecular FormulaC43H50N6O4
Molecular Weight714.91 g/mol
Exact Mass714.39
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)cnn1-c1ccccc1
InChIInChI=1S/C43H50N6O4/c1-4-14-38-35(27-46-49(38)34-19-12-7-13-20-34)42(52)48-40(29(2)3)43(53)47-36(25-30-15-8-5-9-16-30)39(50)28-45-37(41(44)51)26-31-21-23-33(24-22-31)32-17-10-6-11-18-32/h5-13,15-24,27,29,36-37,39-40,45,50H,4,14,25-26,28H2,1-3H3,(H2,44,51)(H,47,53)(H,48,52)/t36-,37-,39-,40-/m0/s1
InChIKeyKRRTZBKOMSWLBV-HZWDEHNZSA-N
XLogP5.02
TPSA151.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-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-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide (CID 6539330) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide is CCCc1c(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)cnn1-c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The InChIKey is KRRTZBKOMSWLBV-HZWDEHNZSA-N. The full InChI is InChI=1S/C43H50N6O4/c1-4-14-38-35(27-46-49(38)34-19-12-7-13-20-34)42(52)48-40(29(2)3)43(53)47-36(25-30-15-8-5-9-16-30)39(50)28-45-37(41(44)51)26-31-21-23-33(24-22-31)32-17-10-6-11-18-32/h5-13,15-24,27,29,36-37,39-40,45,50H,4,14,25-26,28H2,1-3H3,(H2,44,51)(H,47,53)(H,48,52)/t36-,37-,39-,40-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide has a molecular weight of 714.91 g/mol, XLogP of 5.02, 18 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-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide is sourced from PubChem (CID 6539330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).