N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide

C76H109N21O15S — CID 168721971

About N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide

N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide (PubChem CID 168721971) has the molecular formula C76H109N21O15S and a molecular weight of 1588.91 g/mol. Its IUPAC name is N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide
• PubChem CID: 168721971
• Molecular Formula: C76H109N21O15S
• Molecular Weight: 1588.91 g/mol
• Exact Mass: 1587.81
• IUPAC Name: N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccc3)nn(C(=O)N(C)CCN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCN)NC3=O)[C@@H](C)O)c2c1
• InChI: InChI=1S/C76H109N21O15S/c1-43(2)40-58-71(107)86-52(26-32-77)65(101)85-55(29-35-80)69(105)92-62(44(3)98)73(109)83-37-31-57(68(104)84-53(27-33-78)67(103)90-59(72(108)89-58)41-47-18-12-9-13-19-47)87-66(102)54(28-34-79)88-74(110)63(45(4)99)93-70(106)56(30-36-81)91-75(111)95(6)38-39-96(7)76(112)97-60-42-48(113-61-21-15-14-20-50(61)64(100)82-5)23-24-49(60)51(94-97)25-22-46-16-10-8-11-17-46/h8-25,42-45,52-59,62-63,98-99H,26-41,77-81H2,1-7H3,(H,82,100)(H,83,109)(H,84,104)(H,85,101)(H,86,107)(H,87,102)(H,88,110)(H,89,108)(H,90,103)(H,91,111)(H,92,105)(H,93,106)/b25-22+/t44-,45-,52+,53+,54+,55+,56+,57+,58+,59-,62+,63+/m1/s1
• InChIKey: KVHSPRDMODLSSU-LIURNJPWSA-N
• XLogP: -2.70
• TPSA: 561.13 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.91
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide?

The IUPAC name of N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide (CID 168721971) is N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide.

What is the SMILES notation for N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide?

The canonical SMILES for N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccc3)nn(C(=O)N(C)CCN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCN)NC3=O)[C@@H](C)O)c2c1.

What is the InChIKey of N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide?

The InChIKey is KVHSPRDMODLSSU-LIURNJPWSA-N. The full InChI is InChI=1S/C76H109N21O15S/c1-43(2)40-58-71(107)86-52(26-32-77)65(101)85-55(29-35-80)69(105)92-62(44(3)98)73(109)83-37-31-57(68(104)84-53(27-33-78)67(103)90-59(72(108)89-58)41-47-18-12-9-13-19-47)87-66(102)54(28-34-79)88-74(110)63(45(4)99)93-70(106)56(30-36-81)91-75(111)95(6)38-39-96(7)76(112)97-60-42-48(113-61-21-15-14-20-50(61)64(100)82-5)23-24-49(60)51(94-97)25-22-46-16-10-8-11-17-46/h8-25,42-45,52-59,62-63,98-99H,26-41,77-81H2,1-7H3,(H,82,100)(H,83,109)(H,84,104)(H,85,101)(H,86,107)(H,87,102)(H,88,110)(H,89,108)(H,90,103)(H,91,111)(H,92,105)(H,93,106)/b25-22+/t44-,45-,52+,53+,54+,55+,56+,57+,58+,59-,62+,63+/m1/s1.

What are the key properties of N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide?

N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide has a molecular weight of 1588.91 g/mol, XLogP of -2.70, 31 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide is sourced from PubChem (CID 168721971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).