tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C61H86N10O9 — CID 171352061

IUPACtert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
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)NCCCCCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C61H86N10O9/c1-40(2)37-45(66-59(78)80-60(5,6)7)30-29-44(38-42-21-11-8-12-22-42)56(76)71-36-19-28-49(71)54(74)69-50(41(3)4)55(75)67-48(27-18-34-64-58(77)79-39-43-23-13-9-14-24-43)53(73)63-33-16-10-15-31-61(32-20-35-65-61)57-68-47-26-17-25-46(52(62)72)51(47)70-57/h8-9,11-14,17,21-26,29-30,40-41,44-45,48-50,65H,10,15-16,18-20,27-28,31-39H2,1-7H3,(H2,62,72)(H,63,73)(H,64,77)(H,66,78)(H,67,75)(H,68,70)(H,69,74)/b30-29+/t44-,45-,48+,49+,50+,61?/m1/s1
InChIKeyHGCPBYQTJFPZGA-UGFLPWHZSA-N
MW1103.42 g/mol
LogP7.59
Rot. Bonds28

About tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 171352061) has the molecular formula C61H86N10O9 and a molecular weight of 1103.42 g/mol. Its IUPAC name is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
PubChem CID171352061
Molecular FormulaC61H86N10O9
Molecular Weight1103.42 g/mol
Exact Mass1102.66
IUPAC Nametert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
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)NCCCCCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C61H86N10O9/c1-40(2)37-45(66-59(78)80-60(5,6)7)30-29-44(38-42-21-11-8-12-22-42)56(76)71-36-19-28-49(71)54(74)69-50(41(3)4)55(75)67-48(27-18-34-64-58(77)79-39-43-23-13-9-14-24-43)53(73)63-33-16-10-15-31-61(32-20-35-65-61)57-68-47-26-17-25-46(52(62)72)51(47)70-57/h8-9,11-14,17,21-26,29-30,40-41,44-45,48-50,65H,10,15-16,18-20,27-28,31-39H2,1-7H3,(H2,62,72)(H,63,73)(H,64,77)(H,66,78)(H,67,75)(H,68,70)(H,69,74)/b30-29+/t44-,45-,48+,49+,50+,61?/m1/s1
InChIKeyHGCPBYQTJFPZGA-UGFLPWHZSA-N
XLogP7.59
TPSA268.07 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.42
LogP ≤ 57.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 171352061) is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate 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)NCCCCCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The InChIKey is HGCPBYQTJFPZGA-UGFLPWHZSA-N. The full InChI is InChI=1S/C61H86N10O9/c1-40(2)37-45(66-59(78)80-60(5,6)7)30-29-44(38-42-21-11-8-12-22-42)56(76)71-36-19-28-49(71)54(74)69-50(41(3)4)55(75)67-48(27-18-34-64-58(77)79-39-43-23-13-9-14-24-43)53(73)63-33-16-10-15-31-61(32-20-35-65-61)57-68-47-26-17-25-46(52(62)72)51(47)70-57/h8-9,11-14,17,21-26,29-30,40-41,44-45,48-50,65H,10,15-16,18-20,27-28,31-39H2,1-7H3,(H2,62,72)(H,63,73)(H,64,77)(H,66,78)(H,67,75)(H,68,70)(H,69,74)/b30-29+/t44-,45-,48+,49+,50+,61?/m1/s1.
What are the key properties of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 1103.42 g/mol, XLogP of 7.59, 28 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 171352061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).