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

C87H112N14O21 — CID 22834983

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

benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate (PubChem CID 22834983) has the molecular formula C87H112N14O21 and a molecular weight of 1689.93 g/mol. Its IUPAC name is benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
• PubChem CID: 22834983
• Molecular Formula: C87H112N14O21
• Molecular Weight: 1689.93 g/mol
• Exact Mass: 1688.81
• IUPAC Name: benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OCc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OCc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)O)CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C87H112N14O21/c1-56(2)49-70-79(109)94-65(39-23-25-44-89-83(113)118-51-60-29-13-6-14-30-60)74(104)93-66(40-24-26-45-90-84(114)119-52-61-31-15-7-16-32-61)78(108)100-72(57(3)102)81(111)88-46-41-67(75(105)96-68(42-47-91-85(115)120-53-62-33-17-8-18-34-62)77(107)99-71(80(110)98-70)50-59-27-11-5-12-28-59)95-76(106)69(43-48-92-86(116)121-54-63-35-19-9-20-36-63)97-82(112)73(58(4)103)101-87(117)122-55-64-37-21-10-22-38-64/h5-22,27-38,56-58,65-73,102-103H,23-26,39-55H2,1-4H3,(H,88,111)(H,89,113)(H,90,114)(H,91,115)(H,92,116)(H,93,104)(H,94,109)(H,95,106)(H,96,105)(H,97,112)(H,98,110)(H,99,107)(H,100,108)(H,101,117)/t57-,58-,65+,66+,67+,68+,69+,70+,71-,72-,73+/m1/s1
• InChIKey: JHDMMJDQFJGYRO-NGXWXQHYSA-N
• XLogP: 4.56
• TPSA: 494.01 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.93
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate (CID 22834983) is benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate.

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

The canonical SMILES for benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OCc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OCc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)O)CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O.

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

The InChIKey is JHDMMJDQFJGYRO-NGXWXQHYSA-N. The full InChI is InChI=1S/C87H112N14O21/c1-56(2)49-70-79(109)94-65(39-23-25-44-89-83(113)118-51-60-29-13-6-14-30-60)74(104)93-66(40-24-26-45-90-84(114)119-52-61-31-15-7-16-32-61)78(108)100-72(57(3)102)81(111)88-46-41-67(75(105)96-68(42-47-91-85(115)120-53-62-33-17-8-18-34-62)77(107)99-71(80(110)98-70)50-59-27-11-5-12-28-59)95-76(106)69(43-48-92-86(116)121-54-63-35-19-9-20-36-63)97-82(112)73(58(4)103)101-87(117)122-55-64-37-21-10-22-38-64/h5-22,27-38,56-58,65-73,102-103H,23-26,39-55H2,1-4H3,(H,88,111)(H,89,113)(H,90,114)(H,91,115)(H,92,116)(H,93,104)(H,94,109)(H,95,106)(H,96,105)(H,97,112)(H,98,110)(H,99,107)(H,100,108)(H,101,117)/t57-,58-,65+,66+,67+,68+,69+,70+,71-,72-,73+/m1/s1.

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

benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate has a molecular weight of 1689.93 g/mol, XLogP of 4.56, 37 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate is sourced from PubChem (CID 22834983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).