(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide

C30H37FN8O4 — CID 122580588

IUPAC(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1C[C@H](Cc2ccc(F)cc2)C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C30H37FN8O4/c1-3-19(2)28(34-26(40)15-20-7-5-4-6-8-20)30(43)33-17-27(41)39-18-22(13-21-9-11-23(31)12-10-21)14-24(39)29(42)32-16-25-35-37-38-36-25/h4-12,19,22,24,28H,3,13-18H2,1-2H3,(H,32,42)(H,33,43)(H,34,40)(H,35,36,37,38)/t19-,22+,24-,28-/m0/s1
InChIKeyCMUSCPLGOHMJJP-KOQVGNFLSA-N
MW592.68 g/mol
LogP1.30
Rot. Bonds13

About (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 122580588) has the molecular formula C30H37FN8O4 and a molecular weight of 592.68 g/mol. Its IUPAC name is (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID122580588
Molecular FormulaC30H37FN8O4
Molecular Weight592.68 g/mol
Exact Mass592.29
IUPAC Name(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1C[C@H](Cc2ccc(F)cc2)C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C30H37FN8O4/c1-3-19(2)28(34-26(40)15-20-7-5-4-6-8-20)30(43)33-17-27(41)39-18-22(13-21-9-11-23(31)12-10-21)14-24(39)29(42)32-16-25-35-37-38-36-25/h4-12,19,22,24,28H,3,13-18H2,1-2H3,(H,32,42)(H,33,43)(H,34,40)(H,35,36,37,38)/t19-,22+,24-,28-/m0/s1
InChIKeyCMUSCPLGOHMJJP-KOQVGNFLSA-N
XLogP1.30
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.68
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide (CID 122580588) is (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1C[C@H](Cc2ccc(F)cc2)C[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is CMUSCPLGOHMJJP-KOQVGNFLSA-N. The full InChI is InChI=1S/C30H37FN8O4/c1-3-19(2)28(34-26(40)15-20-7-5-4-6-8-20)30(43)33-17-27(41)39-18-22(13-21-9-11-23(31)12-10-21)14-24(39)29(42)32-16-25-35-37-38-36-25/h4-12,19,22,24,28H,3,13-18H2,1-2H3,(H,32,42)(H,33,43)(H,34,40)(H,35,36,37,38)/t19-,22+,24-,28-/m0/s1.
What are the key properties of (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 592.68 g/mol, XLogP of 1.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122580588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).