N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide

C38H38N6O4 — CID 67045577

IUPACN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)N[C@@H](Cc5ccc(O)cc5)C(N)=O)ccc4n3CCCN3CCCC3=O)ccc21
InChIInChI=1S/C38H38N6O4/c1-2-43-32-8-4-3-7-28(32)29-22-25(12-16-33(29)43)37-40-30-23-26(13-17-34(30)44(37)20-6-19-42-18-5-9-35(42)46)38(48)41-31(36(39)47)21-24-10-14-27(45)15-11-24/h3-4,7-8,10-17,22-23,31,45H,2,5-6,9,18-21H2,1H3,(H2,39,47)(H,41,48)/t31-/m0/s1
InChIKeyHYHAMRXMULWJHR-HKBQPEDESA-N
MW642.76 g/mol
LogP5.38
Rot. Bonds11

About N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide (PubChem CID 67045577) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide
PubChem CID67045577
Molecular FormulaC38H38N6O4
Molecular Weight642.76 g/mol
Exact Mass642.30
IUPAC NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)N[C@@H](Cc5ccc(O)cc5)C(N)=O)ccc4n3CCCN3CCCC3=O)ccc21
InChIInChI=1S/C38H38N6O4/c1-2-43-32-8-4-3-7-28(32)29-22-25(12-16-33(29)43)37-40-30-23-26(13-17-34(30)44(37)20-6-19-42-18-5-9-35(42)46)38(48)41-31(36(39)47)21-24-10-14-27(45)15-11-24/h3-4,7-8,10-17,22-23,31,45H,2,5-6,9,18-21H2,1H3,(H2,39,47)(H,41,48)/t31-/m0/s1
InChIKeyHYHAMRXMULWJHR-HKBQPEDESA-N
XLogP5.38
TPSA135.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide (CID 67045577) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide is CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)N[C@@H](Cc5ccc(O)cc5)C(N)=O)ccc4n3CCCN3CCCC3=O)ccc21.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide?
The InChIKey is HYHAMRXMULWJHR-HKBQPEDESA-N. The full InChI is InChI=1S/C38H38N6O4/c1-2-43-32-8-4-3-7-28(32)29-22-25(12-16-33(29)43)37-40-30-23-26(13-17-34(30)44(37)20-6-19-42-18-5-9-35(42)46)38(48)41-31(36(39)47)21-24-10-14-27(45)15-11-24/h3-4,7-8,10-17,22-23,31,45H,2,5-6,9,18-21H2,1H3,(H2,39,47)(H,41,48)/t31-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(9-ethylcarbazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67045577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).