(2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide

C30H33BrN6O3 — CID 166634132

IUPAC(2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide
SMILESNC(=O)[C@H](Cc1ccccc1Br)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33BrN6O3/c31-24-15-8-7-14-22(24)18-26(28(32)39)37-29(40)25(16-9-17-35-30(33)34)36-27(38)19-23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-15,19,25-26H,9,16-18H2,(H2,32,39)(H,36,38)(H,37,40)(H4,33,34,35)/t25-,26+/m1/s1
InChIKeyNOTBTEPSIBEBDX-FTJBHMTQSA-N
MW605.54 g/mol
LogP2.63
Rot. Bonds13

About (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide

(2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide (PubChem CID 166634132) has the molecular formula C30H33BrN6O3 and a molecular weight of 605.54 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide
PubChem CID166634132
Molecular FormulaC30H33BrN6O3
Molecular Weight605.54 g/mol
Exact Mass604.18
IUPAC Name(2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide
SMILESNC(=O)[C@H](Cc1ccccc1Br)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33BrN6O3/c31-24-15-8-7-14-22(24)18-26(28(32)39)37-29(40)25(16-9-17-35-30(33)34)36-27(38)19-23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-15,19,25-26H,9,16-18H2,(H2,32,39)(H,36,38)(H,37,40)(H4,33,34,35)/t25-,26+/m1/s1
InChIKeyNOTBTEPSIBEBDX-FTJBHMTQSA-N
XLogP2.63
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.54
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide?
The IUPAC name of (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide (CID 166634132) is (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide?
The canonical SMILES for (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide is NC(=O)[C@H](Cc1ccccc1Br)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide?
The InChIKey is NOTBTEPSIBEBDX-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H33BrN6O3/c31-24-15-8-7-14-22(24)18-26(28(32)39)37-29(40)25(16-9-17-35-30(33)34)36-27(38)19-23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-15,19,25-26H,9,16-18H2,(H2,32,39)(H,36,38)(H,37,40)(H4,33,34,35)/t25-,26+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide?
(2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide has a molecular weight of 605.54 g/mol, XLogP of 2.63, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide is sourced from PubChem (CID 166634132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).