N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide

C84H122N16O17 — CID 73345692

About N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide

N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide (PubChem CID 73345692) has the molecular formula C84H122N16O17 and a molecular weight of 1627.99 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide
• PubChem CID: 73345692
• Molecular Formula: C84H122N16O17
• Molecular Weight: 1627.99 g/mol
• Exact Mass: 1626.92
• IUPAC Name: N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide
• SMILES: CCC(C)CCCCC(=O)N[C@@H](CCNCc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C84H122N16O17/c1-7-52(4)13-11-12-16-72(107)91-65(34-40-86-47-56-17-25-60(103)26-18-56)79(112)100-74(54(6)102)84(117)96-64(33-39-85)75(108)94-69-38-44-90-83(116)73(53(5)101)99-80(113)68(37-43-89-50-59-23-31-63(106)32-24-59)93-76(109)66(35-41-87-48-57-19-27-61(104)28-20-57)95-81(114)70(45-51(2)3)97-82(115)71(46-55-14-9-8-10-15-55)98-78(111)67(92-77(69)110)36-42-88-49-58-21-29-62(105)30-22-58/h8-10,14-15,17-32,51-54,64-71,73-74,86-89,101-106H,7,11-13,16,33-50,85H2,1-6H3,(H,90,116)(H,91,107)(H,92,110)(H,93,109)(H,94,108)(H,95,114)(H,96,117)(H,97,115)(H,98,111)(H,99,113)(H,100,112)/t52?,53-,54-,64+,65+,66+,67+,68+,69+,70+,71-,73+,74+/m1/s1
• InChIKey: YKWJBTSORPZWKY-KUQUSWRFSA-N
• XLogP: 0.90
• TPSA: 515.62 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.99
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide?

The IUPAC name of N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide (CID 73345692) is N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide is CCC(C)CCCCC(=O)N[C@@H](CCNCc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC1=O)[C@@H](C)O.

What is the InChIKey of N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide?

The InChIKey is YKWJBTSORPZWKY-KUQUSWRFSA-N. The full InChI is InChI=1S/C84H122N16O17/c1-7-52(4)13-11-12-16-72(107)91-65(34-40-86-47-56-17-25-60(103)26-18-56)79(112)100-74(54(6)102)84(117)96-64(33-39-85)75(108)94-69-38-44-90-83(116)73(53(5)101)99-80(113)68(37-43-89-50-59-23-31-63(106)32-24-59)93-76(109)66(35-41-87-48-57-19-27-61(104)28-20-57)95-81(114)70(45-51(2)3)97-82(115)71(46-55-14-9-8-10-15-55)98-78(111)67(92-77(69)110)36-42-88-49-58-21-29-62(105)30-22-58/h8-10,14-15,17-32,51-54,64-71,73-74,86-89,101-106H,7,11-13,16,33-50,85H2,1-6H3,(H,90,116)(H,91,107)(H,92,110)(H,93,109)(H,94,108)(H,95,114)(H,96,117)(H,97,115)(H,98,111)(H,99,113)(H,100,112)/t52?,53-,54-,64+,65+,66+,67+,68+,69+,70+,71-,73+,74+/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide?

N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide has a molecular weight of 1627.99 g/mol, XLogP of 0.90, 41 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(4-hydroxyphenyl)methylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methylamino]-1-oxobutan-2-yl]-6-methyloctanamide is sourced from PubChem (CID 73345692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).