tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C78H96N10O10 — CID 58877489

About tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58877489) has the molecular formula C78H96N10O10 and a molecular weight of 1333.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58877489
• Molecular Formula: C78H96N10O10
• Molecular Weight: 1333.69 g/mol
• Exact Mass: 1332.73
• IUPAC Name: tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: C=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C2CCCCC2)N(CC(=O)NCc2ccc(CNC(=O)[C@H](CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(C)cc3)NC(C)=O)C(C)CC)cc2)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C78H96N10O10/c1-9-52(3)69(85-72(93)65(83-54(5)89)46-55-32-30-51(2)31-33-55)74(95)84-64(42-43-67(90)86-78(61-24-16-11-17-25-61,62-26-18-12-19-27-62)63-28-20-13-21-29-63)71(92)81-48-57-36-34-56(35-37-57)47-80-68(91)50-88(76(97)98-77(6,7)8)70(60-22-14-10-15-23-60)75(96)87-45-44-66(87)73(94)82-49-58-38-40-59(41-39-58)53(4)79/h11-13,16-21,24-41,52,60,64-66,69-70H,4,9-10,14-15,22-23,42-50,79H2,1-3,5-8H3,(H,80,91)(H,81,92)(H,82,94)(H,83,89)(H,84,95)(H,85,93)(H,86,90)/t52?,64-,65-,66-,69-,70+/m0/s1
• InChIKey: BJKNMRBFVJEEKN-INEXNAMFSA-N
• XLogP: 8.91
• TPSA: 279.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.69
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58877489) is tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is C=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C2CCCCC2)N(CC(=O)NCc2ccc(CNC(=O)[C@H](CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(C)cc3)NC(C)=O)C(C)CC)cc2)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is BJKNMRBFVJEEKN-INEXNAMFSA-N. The full InChI is InChI=1S/C78H96N10O10/c1-9-52(3)69(85-72(93)65(83-54(5)89)46-55-32-30-51(2)31-33-55)74(95)84-64(42-43-67(90)86-78(61-24-16-11-17-25-61,62-26-18-12-19-27-62)63-28-20-13-21-29-63)71(92)81-48-57-36-34-56(35-37-57)47-80-68(91)50-88(76(97)98-77(6,7)8)70(60-22-14-10-15-23-60)75(96)87-45-44-66(87)73(94)82-49-58-38-40-59(41-39-58)53(4)79/h11-13,16-21,24-41,52,60,64-66,69-70H,4,9-10,14-15,22-23,42-50,79H2,1-3,5-8H3,(H,80,91)(H,81,92)(H,82,94)(H,83,89)(H,84,95)(H,85,93)(H,86,90)/t52?,64-,65-,66-,69-,70+/m0/s1.

What are the key properties of tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 1333.69 g/mol, XLogP of 8.91, 30 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-N-[(1R)-2-[(2S)-2-[[4-(1-aminoethenyl)phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58877489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).