(2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C34H40N8O2 — CID 153347123

IUPAC(2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=N/c1cc(CNC(=O)[C@@H]2C[C@@H](Cc3ccc(-c4cn[nH]c4)cc3)CN2C(O)[C@H]2C[C@@H](c3ccccc3)CN2)ccc1NC
InChIInChI=1S/C34H40N8O2/c1-36-29-12-9-23(14-30(29)41-35)17-38-33(43)32-15-24(13-22-7-10-26(11-8-22)28-19-39-40-20-28)21-42(32)34(44)31-16-27(18-37-31)25-5-3-2-4-6-25/h2-12,14,19-20,24,27,31-32,34-37,44H,13,15-18,21H2,1H3,(H,38,43)(H,39,40)/b41-35+/t24-,27-,31-,32+,34?/m1/s1
InChIKeyHSHQGCBIZZORPJ-SKJQOILJSA-N
MW592.75 g/mol
LogP4.79
Rot. Bonds11

About (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 153347123) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID153347123
Molecular FormulaC34H40N8O2
Molecular Weight592.75 g/mol
Exact Mass592.33
IUPAC Name(2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=N/c1cc(CNC(=O)[C@@H]2C[C@@H](Cc3ccc(-c4cn[nH]c4)cc3)CN2C(O)[C@H]2C[C@@H](c3ccccc3)CN2)ccc1NC
InChIInChI=1S/C34H40N8O2/c1-36-29-12-9-23(14-30(29)41-35)17-38-33(43)32-15-24(13-22-7-10-26(11-8-22)28-19-39-40-20-28)21-42(32)34(44)31-16-27(18-37-31)25-5-3-2-4-6-25/h2-12,14,19-20,24,27,31-32,34-37,44H,13,15-18,21H2,1H3,(H,38,43)(H,39,40)/b41-35+/t24-,27-,31-,32+,34?/m1/s1
InChIKeyHSHQGCBIZZORPJ-SKJQOILJSA-N
XLogP4.79
TPSA141.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 54.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 153347123) is (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [H]/N=N/c1cc(CNC(=O)[C@@H]2C[C@@H](Cc3ccc(-c4cn[nH]c4)cc3)CN2C(O)[C@H]2C[C@@H](c3ccccc3)CN2)ccc1NC.
What is the InChIKey of (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HSHQGCBIZZORPJ-SKJQOILJSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-36-29-12-9-23(14-30(29)41-35)17-38-33(43)32-15-24(13-22-7-10-26(11-8-22)28-19-39-40-20-28)21-42(32)34(44)31-16-27(18-37-31)25-5-3-2-4-6-25/h2-12,14,19-20,24,27,31-32,34-37,44H,13,15-18,21H2,1H3,(H,38,43)(H,39,40)/b41-35+/t24-,27-,31-,32+,34?/m1/s1.
What are the key properties of (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 592.75 g/mol, XLogP of 4.79, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-diazenyl-4-(methylamino)phenyl]methyl]-1-[hydroxy-[(2R,4S)-4-phenylpyrrolidin-2-yl]methyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153347123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).