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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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

C92H155N17O28 — CID 168800603

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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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 168800603) has the molecular formula C92H155N17O28 and a molecular weight of 1947.34 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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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: 168800603
• Molecular Formula: C92H155N17O28
• Molecular Weight: 1947.34 g/mol
• Exact Mass: 1946.12
• 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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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: C#CCOCCOCCOCCOCCC(=O)N[C@@H](CCCCCC)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)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C92H155N17O28/c1-22-24-25-29-32-60(99-69(112)39-47-130-49-51-132-53-52-131-50-48-129-46-23-2)72(113)102-66(38-45-98-87(128)137-92(19,20)21)78(119)109-71(58(6)111)82(123)105-64(36-43-96-85(126)135-90(13,14)15)75(116)100-61-33-40-93-81(122)70(57(5)110)108-77(118)65(37-44-97-86(127)136-91(16,17)18)103-74(115)62(34-41-94-83(124)133-88(7,8)9)104-79(120)67(54-56(3)4)106-80(121)68(55-59-30-27-26-28-31-59)107-76(117)63(101-73(61)114)35-42-95-84(125)134-89(10,11)12/h2,26-28,30-31,56-58,60-68,70-71,110-111H,22,24-25,29,32-55H2,1,3-21H3,(H,93,122)(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H,98,128)(H,99,112)(H,100,116)(H,101,114)(H,102,113)(H,103,115)(H,104,120)(H,105,123)(H,106,121)(H,107,117)(H,108,118)(H,109,119)/t57-,58-,60+,61+,62+,63+,64+,65+,66+,67+,68-,70+,71+/m1/s1
• InChIKey: DWKUKLFMTJZYLV-CUMSCAQOSA-N
• XLogP: 1.52
• TPSA: 618.23 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 48
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.34
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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 168800603) 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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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 C#CCOCCOCCOCCOCCC(=O)N[C@@H](CCCCCC)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)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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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 DWKUKLFMTJZYLV-CUMSCAQOSA-N. The full InChI is InChI=1S/C92H155N17O28/c1-22-24-25-29-32-60(99-69(112)39-47-130-49-51-132-53-52-131-50-48-129-46-23-2)72(113)102-66(38-45-98-87(128)137-92(19,20)21)78(119)109-71(58(6)111)82(123)105-64(36-43-96-85(126)135-90(13,14)15)75(116)100-61-33-40-93-81(122)70(57(5)110)108-77(118)65(37-44-97-86(127)136-91(16,17)18)103-74(115)62(34-41-94-83(124)133-88(7,8)9)104-79(120)67(54-56(3)4)106-80(121)68(55-59-30-27-26-28-31-59)107-76(117)63(101-73(61)114)35-42-95-84(125)134-89(10,11)12/h2,26-28,30-31,56-58,60-68,70-71,110-111H,22,24-25,29,32-55H2,1,3-21H3,(H,93,122)(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H,98,128)(H,99,112)(H,100,116)(H,101,114)(H,102,113)(H,103,115)(H,104,120)(H,105,123)(H,106,121)(H,107,117)(H,108,118)(H,109,119)/t57-,58-,60+,61+,62+,63+,64+,65+,66+,67+,68-,70+,71+/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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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 1947.34 g/mol, XLogP of 1.52, 48 rotatable bonds, 19 hydrogen bond donors, and 28 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-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]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 168800603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).