(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C30H36N8O2 — CID 139554205

IUPAC(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3C[C@@H](c4cnn(C)c4)CN3)C2)cc1
InChIInChI=1S/C30H36N8O2/c1-19-4-6-20(7-5-19)10-22-12-28(29(39)32-14-21-8-9-27-25(11-21)34-35-37(27)3)38(17-22)30(40)26-13-23(15-31-26)24-16-33-36(2)18-24/h4-9,11,16,18,22-23,26,28,31H,10,12-15,17H2,1-3H3,(H,32,39)/t22-,23-,26?,28+/m1/s1
InChIKeyUINDNVCDEWYHSS-WRTOLGDVSA-N
MW540.67 g/mol
LogP2.23
Rot. Bonds7

About (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 139554205) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID139554205
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3C[C@@H](c4cnn(C)c4)CN3)C2)cc1
InChIInChI=1S/C30H36N8O2/c1-19-4-6-20(7-5-19)10-22-12-28(29(39)32-14-21-8-9-27-25(11-21)34-35-37(27)3)38(17-22)30(40)26-13-23(15-31-26)24-16-33-36(2)18-24/h4-9,11,16,18,22-23,26,28,31H,10,12-15,17H2,1-3H3,(H,32,39)/t22-,23-,26?,28+/m1/s1
InChIKeyUINDNVCDEWYHSS-WRTOLGDVSA-N
XLogP2.23
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 139554205) is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is Cc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3C[C@@H](c4cnn(C)c4)CN3)C2)cc1.
What is the InChIKey of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is UINDNVCDEWYHSS-WRTOLGDVSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-19-4-6-20(7-5-19)10-22-12-28(29(39)32-14-21-8-9-27-25(11-21)34-35-37(27)3)38(17-22)30(40)26-13-23(15-31-26)24-16-33-36(2)18-24/h4-9,11,16,18,22-23,26,28,31H,10,12-15,17H2,1-3H3,(H,32,39)/t22-,23-,26?,28+/m1/s1.
What are the key properties of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).