benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C80H90ClN9O16S — CID 159494927

IUPACbenzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCC(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)C)c5ccccc5)s4)cc3)cc2c1)c1ccccc1.CCOC(=O)Cl.NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C51H54N6O7S.C13H16N2O3.C13H15NO4.C3H5ClO2/c1-31(2)63-50(61)54-45(36-13-7-5-8-14-36)48(59)56-25-11-17-41(56)43(58)28-33-19-24-39-38(27-33)29-40(53-39)34-20-22-35(23-21-34)44-30-52-47(65-44)42-18-12-26-57(42)49(60)46(37-15-9-6-10-16-37)55-51(62)64-32(3)4;14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10;15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10;1-2-6-3(4)5/h5-10,13-16,19-24,27,29-32,41-42,45-46,53H,11-12,17-18,25-26,28H2,1-4H3,(H,54,61)(H,55,62);1-3,5-6,11H,4,7-9H2,(H2,14,16);1-3,5-6,11H,4,7-9H2,(H,15,16);2H2,1H3/t41-,42-,45+,46+;2*11-;/m000./s1
InChIKeyLYQXEEPWTYOHGP-CKDYXXMSSA-N
MW1501.17 g/mol
LogP14.00
Rot. Bonds21

About benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 159494927) has the molecular formula C80H90ClN9O16S and a molecular weight of 1501.17 g/mol. Its IUPAC name is benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
PubChem CID159494927
Molecular FormulaC80H90ClN9O16S
Molecular Weight1501.17 g/mol
Exact Mass1499.59
IUPAC Namebenzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCC(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)C)c5ccccc5)s4)cc3)cc2c1)c1ccccc1.CCOC(=O)Cl.NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C51H54N6O7S.C13H16N2O3.C13H15NO4.C3H5ClO2/c1-31(2)63-50(61)54-45(36-13-7-5-8-14-36)48(59)56-25-11-17-41(56)43(58)28-33-19-24-39-38(27-33)29-40(53-39)34-20-22-35(23-21-34)44-30-52-47(65-44)42-18-12-26-57(42)49(60)46(37-15-9-6-10-16-37)55-51(62)64-32(3)4;14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10;15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10;1-2-6-3(4)5/h5-10,13-16,19-24,27,29-32,41-42,45-46,53H,11-12,17-18,25-26,28H2,1-4H3,(H,54,61)(H,55,62);1-3,5-6,11H,4,7-9H2,(H2,14,16);1-3,5-6,11H,4,7-9H2,(H,15,16);2H2,1H3/t41-,42-,45+,46+;2*11-;/m000./s1
InChIKeyLYQXEEPWTYOHGP-CKDYXXMSSA-N
XLogP14.00
TPSA328.80 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.17
LogP ≤ 514.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Cbz-Arg-Pro-Lys(Cbz)(Cbz)-Pro-Gln-Gln-D-Trp-Trp-D-Trp-Leu-D-Met-OH
CID 44271100
CID 158186713
CID 158186713
propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 159494928
benzyl (2S)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 160231861
Cbz-Ala-Pro-thiazol-2-yl.Boc-Phe-Pro-benzothiazol-2-yl.Cbz-Lys-Pro-benzothiazol-2-yl.Cbz-Phe-Pro-pyrrol-2-yl
CID 160901292
benzyl (2S)-2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 161848285

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 159494927) is benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is CC(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)C)c5ccccc5)s4)cc3)cc2c1)c1ccccc1.CCOC(=O)Cl.NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is LYQXEEPWTYOHGP-CKDYXXMSSA-N. The full InChI is InChI=1S/C51H54N6O7S.C13H16N2O3.C13H15NO4.C3H5ClO2/c1-31(2)63-50(61)54-45(36-13-7-5-8-14-36)48(59)56-25-11-17-41(56)43(58)28-33-19-24-39-38(27-33)29-40(53-39)34-20-22-35(23-21-34)44-30-52-47(65-44)42-18-12-26-57(42)49(60)46(37-15-9-6-10-16-37)55-51(62)64-32(3)4;14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10;15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10;1-2-6-3(4)5/h5-10,13-16,19-24,27,29-32,41-42,45-46,53H,11-12,17-18,25-26,28H2,1-4H3,(H,54,61)(H,55,62);1-3,5-6,11H,4,7-9H2,(H2,14,16);1-3,5-6,11H,4,7-9H2,(H,15,16);2H2,1H3/t41-,42-,45+,46+;2*11-;/m000./s1.
What are the key properties of benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 1501.17 g/mol, XLogP of 14.00, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate;ethyl carbonochloridate;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 159494927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).