tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate

C79H98N8O13S3 — CID 162145971

About tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate

tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate (PubChem CID 162145971) has the molecular formula C79H98N8O13S3 and a molecular weight of 1463.90 g/mol. Its IUPAC name is tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
• PubChem CID: 162145971
• Molecular Formula: C79H98N8O13S3
• Molecular Weight: 1463.90 g/mol
• Exact Mass: 1462.64
• IUPAC Name: tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
• SMILES: CC(O)C(NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O
• InChI: InChI=1S/C79H98N8O13S3/c1-50(88)69(51(2)89)86-75(97)67-49-103-102-48-66(84-73(95)64(45-53-24-11-7-12-25-53)80-42-23-43-101-79(58-27-13-8-14-28-58,59-29-15-9-16-30-59)60-31-17-10-18-32-60)68(92)47-57(44-54-35-39-61(91)40-36-54)71(93)83-65(46-56-38-37-55-26-19-20-33-62(55)56)74(96)82-63(72(94)87-70(52(3)90)76(98)85-67)34-21-22-41-81-77(99)100-78(4,5)6/h7-20,24-33,35-36,38-40,50-52,57,63-67,69-70,80,88-91H,21-23,34,37,41-49H2,1-6H3,(H,81,99)(H,82,96)(H,83,93)(H,84,95)(H,85,98)(H,86,97)(H,87,94)/t50-,51?,52-,57-,63+,64-,65-,66+,67+,69?,70+/m1/s1
• InChIKey: DBQLDQBKNNQFIU-NVKWEFECSA-N
• XLogP: 8.00
• TPSA: 322.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1463.90
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate (CID 162145971) is tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate is CC(O)C(NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O.

What is the InChIKey of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The InChIKey is DBQLDQBKNNQFIU-NVKWEFECSA-N. The full InChI is InChI=1S/C79H98N8O13S3/c1-50(88)69(51(2)89)86-75(97)67-49-103-102-48-66(84-73(95)64(45-53-24-11-7-12-25-53)80-42-23-43-101-79(58-27-13-8-14-28-58,59-29-15-9-16-30-59)60-31-17-10-18-32-60)68(92)47-57(44-54-35-39-61(91)40-36-54)71(93)83-65(46-56-38-37-55-26-19-20-33-62(55)56)74(96)82-63(72(94)87-70(52(3)90)76(98)85-67)34-21-22-41-81-77(99)100-78(4,5)6/h7-20,24-33,35-36,38-40,50-52,57,63-67,69-70,80,88-91H,21-23,34,37,41-49H2,1-6H3,(H,81,99)(H,82,96)(H,83,93)(H,84,95)(H,85,98)(H,86,97)(H,87,94)/t50-,51?,52-,57-,63+,64-,65-,66+,67+,69?,70+/m1/s1.

What are the key properties of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate has a molecular weight of 1463.90 g/mol, XLogP of 8.00, 27 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate is sourced from PubChem (CID 162145971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).