(2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

C65H93ClN10O14S — CID 71450367

About (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

(2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (PubChem CID 71450367) has the molecular formula C65H93ClN10O14S and a molecular weight of 1306.03 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
• PubChem CID: 71450367
• Molecular Formula: C65H93ClN10O14S
• Molecular Weight: 1306.03 g/mol
• Exact Mass: 1304.63
• IUPAC Name: (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC1=O
• InChI: InChI=1S/C65H93ClN10O14S/c1-44(2)57-62(82)71-49(24-14-16-29-67-56(78)28-32-86-34-36-88-38-39-89-37-35-87-33-31-68-55(77)27-13-12-26-54-58-52(43-91-54)73-64(84)75-58)59(79)72-51(40-45-18-6-4-7-19-45)63(83)76(3)53(41-46-20-8-5-9-21-46)61(81)70-50(60(80)74-57)25-15-17-30-69-65(85)90-42-47-22-10-11-23-48(47)66/h4-11,18-23,44,49-54,57-58H,12-17,24-43H2,1-3H3,(H,67,78)(H,68,77)(H,69,85)(H,70,81)(H,71,82)(H,72,79)(H,74,80)(H2,73,75,84)/t49-,50+,51-,52-,53+,54-,57-,58-/m0/s1
• InChIKey: YWIHTEQIYXDJIM-QRPOIMMRSA-N
• XLogP: 4.24
• TPSA: 311.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.03
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

The IUPAC name of (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (CID 71450367) is (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.

What is the SMILES notation for (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

The canonical SMILES for (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC1=O.

What is the InChIKey of (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

The InChIKey is YWIHTEQIYXDJIM-QRPOIMMRSA-N. The full InChI is InChI=1S/C65H93ClN10O14S/c1-44(2)57-62(82)71-49(24-14-16-29-67-56(78)28-32-86-34-36-88-38-39-89-37-35-87-33-31-68-55(77)27-13-12-26-54-58-52(43-91-54)73-64(84)75-58)59(79)72-51(40-45-18-6-4-7-19-45)63(83)76(3)53(41-46-20-8-5-9-21-46)61(81)70-50(60(80)74-57)25-15-17-30-69-65(85)90-42-47-22-10-11-23-48(47)66/h4-11,18-23,44,49-54,57-58H,12-17,24-43H2,1-3H3,(H,67,78)(H,68,77)(H,69,85)(H,70,81)(H,71,82)(H,72,79)(H,74,80)(H2,73,75,84)/t49-,50+,51-,52-,53+,54-,57-,58-/m0/s1.

What are the key properties of (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

(2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate has a molecular weight of 1306.03 g/mol, XLogP of 4.24, 37 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is sourced from PubChem (CID 71450367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).