N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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

C81H124N16O17 — CID 73350286

About N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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 73350286) has the molecular formula C81H124N16O17 and a molecular weight of 1593.98 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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: 73350286
• Molecular Formula: C81H124N16O17
• Molecular Weight: 1593.98 g/mol
• Exact Mass: 1592.93
• IUPAC Name: N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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](CCNCc2cccc(O)c2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C81H124N16O17/c1-9-50(6)13-10-11-16-69(104)88-62(30-36-83-44-53-17-23-57(100)24-18-53)76(109)97-71(52(8)99)81(114)93-61(29-35-82)72(105)91-66-34-40-87-80(113)70(51(7)98)96-77(110)65(33-38-85-46-55-21-27-59(102)28-22-55)90-73(106)63(32-39-86-47-56-14-12-15-60(103)43-56)92-78(111)67(41-48(2)3)95-79(112)68(42-49(4)5)94-75(108)64(89-74(66)107)31-37-84-45-54-19-25-58(101)26-20-54/h12,14-15,17-28,43,48-52,61-68,70-71,83-86,98-103H,9-11,13,16,29-42,44-47,82H2,1-8H3,(H,87,113)(H,88,104)(H,89,107)(H,90,106)(H,91,105)(H,92,111)(H,93,114)(H,94,108)(H,95,112)(H,96,110)(H,97,109)/t50?,51-,52-,61+,62+,63+,64+,65+,66+,67+,68-,70+,71+/m1/s1
• InChIKey: PNOXKMZNABTCBN-DFNFJVMDSA-N
• XLogP: 0.71
• TPSA: 515.62 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.98
LogP ≤ 5	0.71
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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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 73350286) is N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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](CCNCc2cccc(O)c2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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 PNOXKMZNABTCBN-DFNFJVMDSA-N. The full InChI is InChI=1S/C81H124N16O17/c1-9-50(6)13-10-11-16-69(104)88-62(30-36-83-44-53-17-23-57(100)24-18-53)76(109)97-71(52(8)99)81(114)93-61(29-35-82)72(105)91-66-34-40-87-80(113)70(51(7)98)96-77(110)65(33-38-85-46-55-21-27-59(102)28-22-55)90-73(106)63(32-39-86-47-56-14-12-15-60(103)43-56)92-78(111)67(41-48(2)3)95-79(112)68(42-49(4)5)94-75(108)64(89-74(66)107)31-37-84-45-54-19-25-58(101)26-20-54/h12,14-15,17-28,43,48-52,61-68,70-71,83-86,98-103H,9-11,13,16,29-42,44-47,82H2,1-8H3,(H,87,113)(H,88,104)(H,89,107)(H,90,106)(H,91,105)(H,92,111)(H,93,114)(H,94,108)(H,95,112)(H,96,110)(H,97,109)/t50?,51-,52-,61+,62+,63+,64+,65+,66+,67+,68-,70+,71+/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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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 1593.98 g/mol, XLogP of 0.71, 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)-3-[(1R)-1-hydroxyethyl]-9-[2-[(3-hydroxyphenyl)methylamino]ethyl]-6,18-bis[2-[(4-hydroxyphenyl)methylamino]ethyl]-12,15-bis(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 73350286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).