[4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate

C65H84N10O11 — CID 171344738

IUPAC[4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H](/C=C/[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)c2nc3c(C(N)=O)cccc3[nH]2)cc1)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C65H84N10O11/c1-41(2)37-48(69-62(82)86-64(5,6)7)32-29-46(38-43-19-11-9-12-20-43)59(80)74-35-17-26-52(74)57(78)72-53(42(3)4)58(79)70-51(25-16-34-67-61(81)84-39-44-21-13-10-14-22-44)56(77)68-47-30-27-45(28-31-47)40-85-63(83)75-36-18-33-65(75,8)60-71-50-24-15-23-49(55(66)76)54(50)73-60/h9-15,19-24,27-32,41-42,46,48,51-53H,16-18,25-26,33-40H2,1-8H3,(H2,66,76)(H,67,81)(H,68,77)(H,69,82)(H,70,79)(H,71,73)(H,72,78)/b32-29+/t46-,48+,51-,52-,53-,65?/m0/s1
InChIKeyYRJCBTOROOHRDF-MGYXNWSCSA-N
MW1181.45 g/mol
LogP8.93
Rot. Bonds25

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 171344738) has the molecular formula C65H84N10O11 and a molecular weight of 1181.45 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID171344738
Molecular FormulaC65H84N10O11
Molecular Weight1181.45 g/mol
Exact Mass1180.63
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H](/C=C/[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)c2nc3c(C(N)=O)cccc3[nH]2)cc1)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C65H84N10O11/c1-41(2)37-48(69-62(82)86-64(5,6)7)32-29-46(38-43-19-11-9-12-20-43)59(80)74-35-17-26-52(74)57(78)72-53(42(3)4)58(79)70-51(25-16-34-67-61(81)84-39-44-21-13-10-14-22-44)56(77)68-47-30-27-45(28-31-47)40-85-63(83)75-36-18-33-65(75,8)60-71-50-24-15-23-49(55(66)76)54(50)73-60/h9-15,19-24,27-32,41-42,46,48,51-53H,16-18,25-26,33-40H2,1-8H3,(H2,66,76)(H,67,81)(H,68,77)(H,69,82)(H,70,79)(H,71,73)(H,72,78)/b32-29+/t46-,48+,51-,52-,53-,65?/m0/s1
InChIKeyYRJCBTOROOHRDF-MGYXNWSCSA-N
XLogP8.93
TPSA285.58 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.45
LogP ≤ 58.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate (CID 171344738) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate is CC(C)C[C@@H](/C=C/[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)c2nc3c(C(N)=O)cccc3[nH]2)cc1)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is YRJCBTOROOHRDF-MGYXNWSCSA-N. The full InChI is InChI=1S/C65H84N10O11/c1-41(2)37-48(69-62(82)86-64(5,6)7)32-29-46(38-43-19-11-9-12-20-43)59(80)74-35-17-26-52(74)57(78)72-53(42(3)4)58(79)70-51(25-16-34-67-61(81)84-39-44-21-13-10-14-22-44)56(77)68-47-30-27-45(28-31-47)40-85-63(83)75-36-18-33-65(75,8)60-71-50-24-15-23-49(55(66)76)54(50)73-60/h9-15,19-24,27-32,41-42,46,48,51-53H,16-18,25-26,33-40H2,1-8H3,(H2,66,76)(H,67,81)(H,68,77)(H,69,82)(H,70,79)(H,71,73)(H,72,78)/b32-29+/t46-,48+,51-,52-,53-,65?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
[4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 1181.45 g/mol, XLogP of 8.93, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 171344738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).