(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide

C43H50N6O5 — CID 18655621

IUPAC(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)/C=C/c1ccncc1)C(C)C
InChIInChI=1S/C43H50N6O5/c1-29(2)39(48-37(50)17-15-31-19-23-44-24-20-31)42(53)46-35(27-33-11-7-5-8-12-33)41(52)36(28-34-13-9-6-10-14-34)47-43(54)40(30(3)4)49-38(51)18-16-32-21-25-45-26-22-32/h5-26,29-30,35-36,39-41,52H,27-28H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/b17-15+,18-16+/t35-,36-,39-,40-/m0/s1
InChIKeyLVOKJRXJNVWABC-OJQHSJBHSA-N
MW730.91 g/mol
LogP4.30
Rot. Bonds18

About (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide

(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide (PubChem CID 18655621) has the molecular formula C43H50N6O5 and a molecular weight of 730.91 g/mol. Its IUPAC name is (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide
PubChem CID18655621
Molecular FormulaC43H50N6O5
Molecular Weight730.91 g/mol
Exact Mass730.38
IUPAC Name(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)/C=C/c1ccncc1)C(C)C
InChIInChI=1S/C43H50N6O5/c1-29(2)39(48-37(50)17-15-31-19-23-44-24-20-31)42(53)46-35(27-33-11-7-5-8-12-33)41(52)36(28-34-13-9-6-10-14-34)47-43(54)40(30(3)4)49-38(51)18-16-32-21-25-45-26-22-32/h5-26,29-30,35-36,39-41,52H,27-28H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/b17-15+,18-16+/t35-,36-,39-,40-/m0/s1
InChIKeyLVOKJRXJNVWABC-OJQHSJBHSA-N
XLogP4.30
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.91
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide (CID 18655621) is (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide is CC(C)[C@H](NC(=O)/C=C/c1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)/C=C/c1ccncc1)C(C)C.
What is the InChIKey of (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide?
The InChIKey is LVOKJRXJNVWABC-OJQHSJBHSA-N. The full InChI is InChI=1S/C43H50N6O5/c1-29(2)39(48-37(50)17-15-31-19-23-44-24-20-31)42(53)46-35(27-33-11-7-5-8-12-33)41(52)36(28-34-13-9-6-10-14-34)47-43(54)40(30(3)4)49-38(51)18-16-32-21-25-45-26-22-32/h5-26,29-30,35-36,39-41,52H,27-28H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/b17-15+,18-16+/t35-,36-,39-,40-/m0/s1.
What are the key properties of (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide?
(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide has a molecular weight of 730.91 g/mol, XLogP of 4.30, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]butanamide is sourced from PubChem (CID 18655621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).