tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

C80H100N10O12S — CID 126759446

About tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (PubChem CID 126759446) has the molecular formula C80H100N10O12S and a molecular weight of 1425.80 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• PubChem CID: 126759446
• Molecular Formula: C80H100N10O12S
• Molecular Weight: 1425.80 g/mol
• Exact Mass: 1424.72
• IUPAC Name: tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC(C)(C)CC(C)(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C80H100N10O12S/c1-51(91)68-74(99)87-64(46-52-27-15-11-16-28-52)75(100)90(10)66(42-43-67(93)83-65(72(97)89-79(8,9)50-77(2,3)4)49-103-80(55-29-17-12-18-30-55,56-31-19-13-20-32-56)57-33-21-14-22-34-57)73(98)86-62(45-53-38-40-58(92)41-39-53)70(95)85-63(47-54-48-82-60-36-24-23-35-59(54)60)71(96)84-61(69(94)88-68)37-25-26-44-81-76(101)102-78(5,6)7/h11-24,27-36,38-41,48,51,61-66,68,82,91-92H,25-26,37,42-47,49-50H2,1-10H3,(H,81,101)(H,83,93)(H,84,96)(H,85,95)(H,86,98)(H,87,99)(H,88,94)(H,89,97)/t51-,61+,62+,63-,64+,65+,66+,68+/m1/s1
• InChIKey: POWDDECTWRDWPR-PFQQBVDTSA-N
• XLogP: 8.56
• TPSA: 318.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1425.80
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (CID 126759446) is tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC(C)(C)CC(C)(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The InChIKey is POWDDECTWRDWPR-PFQQBVDTSA-N. The full InChI is InChI=1S/C80H100N10O12S/c1-51(91)68-74(99)87-64(46-52-27-15-11-16-28-52)75(100)90(10)66(42-43-67(93)83-65(72(97)89-79(8,9)50-77(2,3)4)49-103-80(55-29-17-12-18-30-55,56-31-19-13-20-32-56)57-33-21-14-22-34-57)73(98)86-62(45-53-38-40-58(92)41-39-53)70(95)85-63(47-54-48-82-60-36-24-23-35-59(54)60)71(96)84-61(69(94)88-68)37-25-26-44-81-76(101)102-78(5,6)7/h11-24,27-36,38-41,48,51,61-66,68,82,91-92H,25-26,37,42-47,49-50H2,1-10H3,(H,81,101)(H,83,93)(H,84,96)(H,85,95)(H,86,98)(H,87,99)(H,88,94)(H,89,97)/t51-,61+,62+,63-,64+,65+,66+,68+/m1/s1.

What are the key properties of tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate has a molecular weight of 1425.80 g/mol, XLogP of 8.56, 25 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)-3-tritylsulfanylpropan-2-yl]amino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is sourced from PubChem (CID 126759446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).