2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid

C27H30N6O4S — CID 10995072

IUPAC2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H30N6O4S/c28-25(29)19-16-38-21(32-19)14-31-26(36)20-12-7-13-33(20)27(37)24(30-15-22(34)35)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,20,23-24,30H,7,12-15H2,(H3,28,29)(H,31,36)(H,34,35)/t20-,24+/m0/s1
InChIKeyPNRJDXLLDVWYNY-GBXCKJPGSA-N
MW534.64 g/mol
LogP1.91
Rot. Bonds11

About 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid

2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid (PubChem CID 10995072) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid
PubChem CID10995072
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H30N6O4S/c28-25(29)19-16-38-21(32-19)14-31-26(36)20-12-7-13-33(20)27(37)24(30-15-22(34)35)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,20,23-24,30H,7,12-15H2,(H3,28,29)(H,31,36)(H,34,35)/t20-,24+/m0/s1
InChIKeyPNRJDXLLDVWYNY-GBXCKJPGSA-N
XLogP1.91
TPSA161.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid (CID 10995072) is 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid?
The InChIKey is PNRJDXLLDVWYNY-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H30N6O4S/c28-25(29)19-16-38-21(32-19)14-31-26(36)20-12-7-13-33(20)27(37)24(30-15-22(34)35)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,20,23-24,30H,7,12-15H2,(H3,28,29)(H,31,36)(H,34,35)/t20-,24+/m0/s1.
What are the key properties of 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid?
2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid has a molecular weight of 534.64 g/mol, XLogP of 1.91, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid is sourced from PubChem (CID 10995072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).