[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate

C59H74F2N10O11 — CID 90457501

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCC(CN(C(=O)[C@H](C)O)C(c3nc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C3CCOCC3)C2)cc1
InChIInChI=1S/C59H74F2N10O11/c1-37(2)52(67-49(73)14-8-5-9-27-70-50(74)21-22-51(70)75)56(77)66-47(13-10-26-63-58(62)79)55(76)64-44-18-15-40(16-19-44)36-82-59(80)68-28-23-41(33-68)34-71(57(78)38(3)72)53(42-24-29-81-30-25-42)54-65-48(45-31-43(60)17-20-46(45)61)35-69(54)32-39-11-6-4-7-12-39/h4,6-7,11-12,15-22,31,35,37-38,41-42,47,52-53,72H,5,8-10,13-14,23-30,32-34,36H2,1-3H3,(H,64,76)(H,66,77)(H,67,73)(H3,62,63,79)/t38-,41?,47-,52-,53?/m0/s1
InChIKeyBHEHIGFVWKHJHI-XIPCVLNQSA-N
MW1137.30 g/mol
LogP5.71
Rot. Bonds27

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 90457501) has the molecular formula C59H74F2N10O11 and a molecular weight of 1137.30 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID90457501
Molecular FormulaC59H74F2N10O11
Molecular Weight1137.30 g/mol
Exact Mass1136.55
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCC(CN(C(=O)[C@H](C)O)C(c3nc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C3CCOCC3)C2)cc1
InChIInChI=1S/C59H74F2N10O11/c1-37(2)52(67-49(73)14-8-5-9-27-70-50(74)21-22-51(70)75)56(77)66-47(13-10-26-63-58(62)79)55(76)64-44-18-15-40(16-19-44)36-82-59(80)68-28-23-41(33-68)34-71(57(78)38(3)72)53(42-24-29-81-30-25-42)54-65-48(45-31-43(60)17-20-46(45)61)35-69(54)32-39-11-6-4-7-12-39/h4,6-7,11-12,15-22,31,35,37-38,41-42,47,52-53,72H,5,8-10,13-14,23-30,32-34,36H2,1-3H3,(H,64,76)(H,66,77)(H,67,73)(H3,62,63,79)/t38-,41?,47-,52-,53?/m0/s1
InChIKeyBHEHIGFVWKHJHI-XIPCVLNQSA-N
XLogP5.71
TPSA276.93 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001137.30
LogP ≤ 55.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate (CID 90457501) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCC(CN(C(=O)[C@H](C)O)C(c3nc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C3CCOCC3)C2)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BHEHIGFVWKHJHI-XIPCVLNQSA-N. The full InChI is InChI=1S/C59H74F2N10O11/c1-37(2)52(67-49(73)14-8-5-9-27-70-50(74)21-22-51(70)75)56(77)66-47(13-10-26-63-58(62)79)55(76)64-44-18-15-40(16-19-44)36-82-59(80)68-28-23-41(33-68)34-71(57(78)38(3)72)53(42-24-29-81-30-25-42)54-65-48(45-31-43(60)17-20-46(45)61)35-69(54)32-39-11-6-4-7-12-39/h4,6-7,11-12,15-22,31,35,37-38,41-42,47,52-53,72H,5,8-10,13-14,23-30,32-34,36H2,1-3H3,(H,64,76)(H,66,77)(H,67,73)(H3,62,63,79)/t38-,41?,47-,52-,53?/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1137.30 g/mol, XLogP of 5.71, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90457501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).