(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide

C30H37BrN6O4 — CID 6539322

IUPAC(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C30H37BrN6O4/c1-19(2)28(37-27(39)13-12-23-16-33-18-35-23)30(41)36-24(14-20-6-4-3-5-7-20)26(38)17-34-25(29(32)40)15-21-8-10-22(31)11-9-21/h3-13,16,18-19,24-26,28,34,38H,14-15,17H2,1-2H3,(H2,32,40)(H,33,35)(H,36,41)(H,37,39)/b13-12+/t24-,25-,26-,28-/m0/s1
InChIKeyJISBPLJZFBZEHT-UTAWXKACSA-N
MW625.57 g/mol
LogP2.10
Rot. Bonds15

About (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide

(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide (PubChem CID 6539322) has the molecular formula C30H37BrN6O4 and a molecular weight of 625.57 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
PubChem CID6539322
Molecular FormulaC30H37BrN6O4
Molecular Weight625.57 g/mol
Exact Mass624.21
IUPAC Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C30H37BrN6O4/c1-19(2)28(37-27(39)13-12-23-16-33-18-35-23)30(41)36-24(14-20-6-4-3-5-7-20)26(38)17-34-25(29(32)40)15-21-8-10-22(31)11-9-21/h3-13,16,18-19,24-26,28,34,38H,14-15,17H2,1-2H3,(H2,32,40)(H,33,35)(H,36,41)(H,37,39)/b13-12+/t24-,25-,26-,28-/m0/s1
InChIKeyJISBPLJZFBZEHT-UTAWXKACSA-N
XLogP2.10
TPSA162.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.57
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide (CID 6539322) is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)/C=C/c1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
The InChIKey is JISBPLJZFBZEHT-UTAWXKACSA-N. The full InChI is InChI=1S/C30H37BrN6O4/c1-19(2)28(37-27(39)13-12-23-16-33-18-35-23)30(41)36-24(14-20-6-4-3-5-7-20)26(38)17-34-25(29(32)40)15-21-8-10-22(31)11-9-21/h3-13,16,18-19,24-26,28,34,38H,14-15,17H2,1-2H3,(H2,32,40)(H,33,35)(H,36,41)(H,37,39)/b13-12+/t24-,25-,26-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide has a molecular weight of 625.57 g/mol, XLogP of 2.10, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 6539322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).