tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate

C80H136N16O23 — CID 168800640

About tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate

tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate (PubChem CID 168800640) has the molecular formula C80H136N16O23 and a molecular weight of 1690.06 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
• PubChem CID: 168800640
• Molecular Formula: C80H136N16O23
• Molecular Weight: 1690.06 g/mol
• Exact Mass: 1689.00
• IUPAC Name: tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
• SMILES: CCCCCCCC(=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)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C80H136N16O23/c1-21-22-23-24-28-31-58(99)87-50(33-39-82-71(110)115-76(6,7)8)65(104)96-60(48(5)98)70(109)92-54(36-42-85-74(113)118-79(15,16)17)63(102)88-51-32-38-81-69(108)59(47(4)97)95-66(105)55(37-43-86-75(114)119-80(18,19)20)90-62(101)52(34-40-83-72(111)116-77(9,10)11)91-67(106)56(44-46(2)3)93-68(107)57(45-49-29-26-25-27-30-49)94-64(103)53(89-61(51)100)35-41-84-73(112)117-78(12,13)14/h25-27,29-30,46-48,50-57,59-60,97-98H,21-24,28,31-45H2,1-20H3,(H,81,108)(H,82,110)(H,83,111)(H,84,112)(H,85,113)(H,86,114)(H,87,99)(H,88,102)(H,89,100)(H,90,101)(H,91,106)(H,92,109)(H,93,107)(H,94,103)(H,95,105)(H,96,104)/t47-,48-,50+,51+,52+,53+,54+,55+,56+,57-,59+,60+/m1/s1
• InChIKey: TWNORZDCEBGGNY-PJPKKMSNSA-N
• XLogP: 2.34
• TPSA: 552.21 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.06
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

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-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate (CID 168800640) is tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate is CCCCCCCC(=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)NC(=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-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate?

The InChIKey is TWNORZDCEBGGNY-PJPKKMSNSA-N. The full InChI is InChI=1S/C80H136N16O23/c1-21-22-23-24-28-31-58(99)87-50(33-39-82-71(110)115-76(6,7)8)65(104)96-60(48(5)98)70(109)92-54(36-42-85-74(113)118-79(15,16)17)63(102)88-51-32-38-81-69(108)59(47(4)97)95-66(105)55(37-43-86-75(114)119-80(18,19)20)90-62(101)52(34-40-83-72(111)116-77(9,10)11)91-67(106)56(44-46(2)3)93-68(107)57(45-49-29-26-25-27-30-49)94-64(103)53(89-61(51)100)35-41-84-73(112)117-78(12,13)14/h25-27,29-30,46-48,50-57,59-60,97-98H,21-24,28,31-45H2,1-20H3,(H,81,108)(H,82,110)(H,83,111)(H,84,112)(H,85,113)(H,86,114)(H,87,99)(H,88,102)(H,89,100)(H,90,101)(H,91,106)(H,92,109)(H,93,107)(H,94,103)(H,95,105)(H,96,104)/t47-,48-,50+,51+,52+,53+,54+,55+,56+,57-,59+,60+/m1/s1.

What are the key properties of tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate?

tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate has a molecular weight of 1690.06 g/mol, XLogP of 2.34, 34 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate is sourced from PubChem (CID 168800640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).