tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate

C81H138N16O23 — CID 168800608

About tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate

tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate (PubChem CID 168800608) has the molecular formula C81H138N16O23 and a molecular weight of 1704.08 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate
• PubChem CID: 168800608
• Molecular Formula: C81H138N16O23
• Molecular Weight: 1704.08 g/mol
• Exact Mass: 1703.01
• IUPAC Name: tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate
• SMILES: CCCCCC[C@H](N)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=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)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C81H138N16O23/c1-21-22-23-27-30-51(82)63(102)90-56(35-41-87-75(114)119-80(15,16)17)68(107)97-61(48(5)99)71(110)94-55(34-40-86-74(113)118-79(12,13)14)66(105)91-53-31-37-83-70(109)60(47(4)98)96-69(108)57(36-42-88-76(115)120-81(18,19)20)93-64(103)52(32-38-84-72(111)116-77(6,7)8)89-62(101)50(43-46(2)3)45-59(100)58(44-49-28-25-24-26-29-49)95-67(106)54(92-65(53)104)33-39-85-73(112)117-78(9,10)11/h24-26,28-29,46-48,50-58,60-61,98-99H,21-23,27,30-45,82H2,1-20H3,(H,83,109)(H,84,111)(H,85,112)(H,86,113)(H,87,114)(H,88,115)(H,89,101)(H,90,102)(H,91,105)(H,92,104)(H,93,103)(H,94,110)(H,95,106)(H,96,108)(H,97,107)/t47-,48-,50-,51+,52+,53+,54+,55+,56+,57+,58-,60+,61+/m1/s1
• InChIKey: ISCNHKQNDRHIBO-WGOPRHICSA-N
• XLogP: 2.37
• TPSA: 566.20 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.08
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate (CID 168800608) is tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate is CCCCCC[C@H](N)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=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)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)[C@@H](C)O.

What is the InChIKey of tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate?

The InChIKey is ISCNHKQNDRHIBO-WGOPRHICSA-N. The full InChI is InChI=1S/C81H138N16O23/c1-21-22-23-27-30-51(82)63(102)90-56(35-41-87-75(114)119-80(15,16)17)68(107)97-61(48(5)99)71(110)94-55(34-40-86-74(113)118-79(12,13)14)66(105)91-53-31-37-83-70(109)60(47(4)98)96-69(108)57(36-42-88-76(115)120-81(18,19)20)93-64(103)52(32-38-84-72(111)116-77(6,7)8)89-62(101)50(43-46(2)3)45-59(100)58(44-49-28-25-24-26-29-49)95-67(106)54(92-65(53)104)33-39-85-73(112)117-78(9,10)11/h24-26,28-29,46-48,50-58,60-61,98-99H,21-23,27,30-45,82H2,1-20H3,(H,83,109)(H,84,111)(H,85,112)(H,86,113)(H,87,114)(H,88,115)(H,89,101)(H,90,102)(H,91,105)(H,92,104)(H,93,103)(H,94,110)(H,95,106)(H,96,108)(H,97,107)/t47-,48-,50-,51+,52+,53+,54+,55+,56+,57+,58-,60+,61+/m1/s1.

What are the key properties of tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate?

tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 1704.08 g/mol, XLogP of 2.37, 34 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 168800608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).