tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate

C49H81N9O12 — CID 145392964

About tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate

tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate (PubChem CID 145392964) has the molecular formula C49H81N9O12 and a molecular weight of 988.24 g/mol. Its IUPAC name is tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate
• PubChem CID: 145392964
• Molecular Formula: C49H81N9O12
• Molecular Weight: 988.24 g/mol
• Exact Mass: 987.60
• IUPAC Name: tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate
• SMILES: CCCCC[C@@H]1NC(=O)CCCNC(=O)C([C@@H](C)O)N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C49H81N9O12/c1-12-13-15-21-33-40(61)57-37(29-32-19-16-14-17-20-32)43(64)56-36(28-30(2)3)42(63)54-34(23-26-51-46(67)69-48(5,6)7)41(62)55-35(24-27-52-47(68)70-49(8,9)10)45(66)58(11)39(31(4)59)44(65)50-25-18-22-38(60)53-33/h14,16-17,19-20,30-31,33-37,39,59H,12-13,15,18,21-29H2,1-11H3,(H,50,65)(H,51,67)(H,52,68)(H,53,60)(H,54,63)(H,55,62)(H,56,64)(H,57,61)/t31-,33+,34+,35+,36+,37-,39?/m1/s1
• InChIKey: PWHGDKGTBZNTPP-BKRCRYSHSA-N
• XLogP: 2.23
• TPSA: 291.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.24
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate (CID 145392964) is tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate is CCCCC[C@@H]1NC(=O)CCCNC(=O)C([C@@H](C)O)N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate?

The InChIKey is PWHGDKGTBZNTPP-BKRCRYSHSA-N. The full InChI is InChI=1S/C49H81N9O12/c1-12-13-15-21-33-40(61)57-37(29-32-19-16-14-17-20-32)43(64)56-36(28-30(2)3)42(63)54-34(23-26-51-46(67)69-48(5,6)7)41(62)55-35(24-27-52-47(68)70-49(8,9)10)45(66)58(11)39(31(4)59)44(65)50-25-18-22-38(60)53-33/h14,16-17,19-20,30-31,33-37,39,59H,12-13,15,18,21-29H2,1-11H3,(H,50,65)(H,51,67)(H,52,68)(H,53,60)(H,54,63)(H,55,62)(H,56,64)(H,57,61)/t31-,33+,34+,35+,36+,37-,39?/m1/s1.

What are the key properties of tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate?

tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate has a molecular weight of 988.24 g/mol, XLogP of 2.23, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate is sourced from PubChem (CID 145392964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).