methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate

C42H52N8O5 — CID 163962823

IUPACmethyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate
SMILESC=C/C=C(\C=C/C)[C@@H](NC(=O)OC)C(=O)N(CC)C(C)c1nc2ccc(C#Cc3ccc4nc([C@H](C)N(CC)C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C42H52N8O5/c1-11-15-31(16-12-2)37(48-42(54)55-10)41(53)50(14-4)27(8)39-45-33-22-20-30(24-35(33)47-39)18-17-29-19-21-32-34(23-29)46-38(44-32)26(7)49(13-3)40(52)36(25(5)6)43-28(9)51/h11-12,15-16,19-27,36-37H,1,13-14H2,2-10H3,(H,43,51)(H,44,46)(H,45,47)(H,48,54)/b16-12-,31-15+/t26-,27?,36-,37+/m0/s1
InChIKeySJANLAZXZXNIPX-PEPBGTERSA-N
MW748.93 g/mol
LogP6.23
Rot. Bonds14

About methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate

methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate (PubChem CID 163962823) has the molecular formula C42H52N8O5 and a molecular weight of 748.93 g/mol. Its IUPAC name is methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate
PubChem CID163962823
Molecular FormulaC42H52N8O5
Molecular Weight748.93 g/mol
Exact Mass748.41
IUPAC Namemethyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate
SMILESC=C/C=C(\C=C/C)[C@@H](NC(=O)OC)C(=O)N(CC)C(C)c1nc2ccc(C#Cc3ccc4nc([C@H](C)N(CC)C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C42H52N8O5/c1-11-15-31(16-12-2)37(48-42(54)55-10)41(53)50(14-4)27(8)39-45-33-22-20-30(24-35(33)47-39)18-17-29-19-21-32-34(23-29)46-38(44-32)26(7)49(13-3)40(52)36(25(5)6)43-28(9)51/h11-12,15-16,19-27,36-37H,1,13-14H2,2-10H3,(H,43,51)(H,44,46)(H,45,47)(H,48,54)/b16-12-,31-15+/t26-,27?,36-,37+/m0/s1
InChIKeySJANLAZXZXNIPX-PEPBGTERSA-N
XLogP6.23
TPSA165.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate?
The IUPAC name of methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate (CID 163962823) is methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate is C=C/C=C(\C=C/C)[C@@H](NC(=O)OC)C(=O)N(CC)C(C)c1nc2ccc(C#Cc3ccc4nc([C@H](C)N(CC)C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c4c3)cc2[nH]1.
What is the InChIKey of methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate?
The InChIKey is SJANLAZXZXNIPX-PEPBGTERSA-N. The full InChI is InChI=1S/C42H52N8O5/c1-11-15-31(16-12-2)37(48-42(54)55-10)41(53)50(14-4)27(8)39-45-33-22-20-30(24-35(33)47-39)18-17-29-19-21-32-34(23-29)46-38(44-32)26(7)49(13-3)40(52)36(25(5)6)43-28(9)51/h11-12,15-16,19-27,36-37H,1,13-14H2,2-10H3,(H,43,51)(H,44,46)(H,45,47)(H,48,54)/b16-12-,31-15+/t26-,27?,36-,37+/m0/s1.
What are the key properties of methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate?
methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate has a molecular weight of 748.93 g/mol, XLogP of 6.23, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R,3E)-1-[1-[6-[2-[2-[(1S)-1-[[(2S)-2-acetamido-3-methylbutanoyl]-ethylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]ethyl-ethylamino]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate is sourced from PubChem (CID 163962823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).