(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide

C39H39F5N4O4 — CID 6539334

IUPAC(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C39H39F5N4O4/c1-22(2)37(48-31(50)18-17-27-32(40)34(42)36(44)35(43)33(27)41)39(52)47-28(19-23-9-5-3-6-10-23)30(49)21-46-29(38(45)51)20-24-13-15-26(16-14-24)25-11-7-4-8-12-25/h3-18,22,28-30,37,46,49H,19-21H2,1-2H3,(H2,45,51)(H,47,52)(H,48,50)/b18-17+/t28-,29-,30-,37-/m0/s1
InChIKeyPASKZJJQEQPWCN-NPPQHFDGSA-N
MW722.76 g/mol
LogP4.98
Rot. Bonds16

About (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide

(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide (PubChem CID 6539334) has the molecular formula C39H39F5N4O4 and a molecular weight of 722.76 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide
PubChem CID6539334
Molecular FormulaC39H39F5N4O4
Molecular Weight722.76 g/mol
Exact Mass722.29
IUPAC Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C39H39F5N4O4/c1-22(2)37(48-31(50)18-17-27-32(40)34(42)36(44)35(43)33(27)41)39(52)47-28(19-23-9-5-3-6-10-23)30(49)21-46-29(38(45)51)20-24-13-15-26(16-14-24)25-11-7-4-8-12-25/h3-18,22,28-30,37,46,49H,19-21H2,1-2H3,(H2,45,51)(H,47,52)(H,48,50)/b18-17+/t28-,29-,30-,37-/m0/s1
InChIKeyPASKZJJQEQPWCN-NPPQHFDGSA-N
XLogP4.98
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.76
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide (CID 6539334) is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide is CC(C)[C@H](NC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide?
The InChIKey is PASKZJJQEQPWCN-NPPQHFDGSA-N. The full InChI is InChI=1S/C39H39F5N4O4/c1-22(2)37(48-31(50)18-17-27-32(40)34(42)36(44)35(43)33(27)41)39(52)47-28(19-23-9-5-3-6-10-23)30(49)21-46-29(38(45)51)20-24-13-15-26(16-14-24)25-11-7-4-8-12-25/h3-18,22,28-30,37,46,49H,19-21H2,1-2H3,(H2,45,51)(H,47,52)(H,48,50)/b18-17+/t28-,29-,30-,37-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide?
(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide has a molecular weight of 722.76 g/mol, XLogP of 4.98, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]amino]butanamide is sourced from PubChem (CID 6539334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).