acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)

C56H70N14O16 — CID 131711012

IUPACacetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)
SMILESCC(=O)O.NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/2C27H33N7O7.C2H4O2/c2*28-22(35)10-11-30-24(37)20-7-4-12-33(20)26(39)19(13-18-14-29-16-31-18)32-25(38)21-8-9-23(36)34(21)27(40)41-15-17-5-2-1-3-6-17;1-2(3)4/h2*1-3,5-6,14,16,19-21H,4,7-13,15H2,(H2,28,35)(H,29,31)(H,30,37)(H,32,38);1H3,(H,3,4)/t2*19-,20-,21-;/m00./s1
InChIKeyOYWXQDJRHVNANC-VVQWQMBKSA-N
MW1195.26 g/mol
LogP-0.41
Rot. Bonds22

About acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)

acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate) (PubChem CID 131711012) has the molecular formula C56H70N14O16 and a molecular weight of 1195.26 g/mol. Its IUPAC name is acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate).

Molecular Properties

Compound Nameacetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)
PubChem CID131711012
Molecular FormulaC56H70N14O16
Molecular Weight1195.26 g/mol
Exact Mass1194.51
IUPAC Nameacetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)
SMILESCC(=O)O.NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/2C27H33N7O7.C2H4O2/c2*28-22(35)10-11-30-24(37)20-7-4-12-33(20)26(39)19(13-18-14-29-16-31-18)32-25(38)21-8-9-23(36)34(21)27(40)41-15-17-5-2-1-3-6-17;1-2(3)4/h2*1-3,5-6,14,16,19-21H,4,7-13,15H2,(H2,28,35)(H,29,31)(H,30,37)(H,32,38);1H3,(H,3,4)/t2*19-,20-,21-;/m00./s1
InChIKeyOYWXQDJRHVNANC-VVQWQMBKSA-N
XLogP-0.41
TPSA431.08 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 11070604
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657551
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19953476
(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 16741068
5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18496110
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 71352675
(4S)-3-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 3080391
(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10305802
acetic acid;(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69031038
benzyl 2-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 4528753
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 25082819
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 70452587

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)?
The IUPAC name of acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate) (CID 131711012) is acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate).
What is the SMILES notation for acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)?
The canonical SMILES for acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate) is CC(=O)O.NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)?
The InChIKey is OYWXQDJRHVNANC-VVQWQMBKSA-N. The full InChI is InChI=1S/2C27H33N7O7.C2H4O2/c2*28-22(35)10-11-30-24(37)20-7-4-12-33(20)26(39)19(13-18-14-29-16-31-18)32-25(38)21-8-9-23(36)34(21)27(40)41-15-17-5-2-1-3-6-17;1-2(3)4/h2*1-3,5-6,14,16,19-21H,4,7-13,15H2,(H2,28,35)(H,29,31)(H,30,37)(H,32,38);1H3,(H,3,4)/t2*19-,20-,21-;/m00./s1.
What are the key properties of acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)?
acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate) has a molecular weight of 1195.26 g/mol, XLogP of -0.41, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate) is sourced from PubChem (CID 131711012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).