N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide

C67H107N17O15S — CID 46883704

About N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide

N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide (PubChem CID 46883704) has the molecular formula C67H107N17O15S and a molecular weight of 1422.76 g/mol. Its IUPAC name is N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide
• PubChem CID: 46883704
• Molecular Formula: C67H107N17O15S
• Molecular Weight: 1422.76 g/mol
• Exact Mass: 1421.79
• IUPAC Name: N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)N[C@@H](CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)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](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C67H107N17O15S/c1-8-9-10-11-15-24-55(87)74-49(30-36-73-100(98,99)54-23-17-20-43-44(54)21-16-22-53(43)84(6)7)63(93)83-57(41(5)86)67(97)79-47(27-33-70)59(89)78-50-29-35-72-66(96)56(40(4)85)82-62(92)48(28-34-71)76-58(88)45(25-31-68)77-64(94)51(37-39(2)3)80-65(95)52(38-42-18-13-12-14-19-42)81-60(90)46(26-32-69)75-61(50)91/h12-14,16-23,39-41,45-52,56-57,73,85-86H,8-11,15,24-38,68-71H2,1-7H3,(H,72,96)(H,74,87)(H,75,91)(H,76,88)(H,77,94)(H,78,89)(H,79,97)(H,80,95)(H,81,90)(H,82,92)(H,83,93)/t40-,41-,45+,46+,47+,48+,49+,50+,51+,52-,56+,57+/m1/s1
• InChIKey: FTILYHNPVSKPHE-DJRSQIEISA-N
• XLogP: -3.25
• TPSA: 514.05 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.76
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

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-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide?

The IUPAC name of N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide (CID 46883704) is N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide.

What is the SMILES notation for N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide?

The canonical SMILES for N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)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](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide?

The InChIKey is FTILYHNPVSKPHE-DJRSQIEISA-N. The full InChI is InChI=1S/C67H107N17O15S/c1-8-9-10-11-15-24-55(87)74-49(30-36-73-100(98,99)54-23-17-20-43-44(54)21-16-22-53(43)84(6)7)63(93)83-57(41(5)86)67(97)79-47(27-33-70)59(89)78-50-29-35-72-66(96)56(40(4)85)82-62(92)48(28-34-71)76-58(88)45(25-31-68)77-64(94)51(37-39(2)3)80-65(95)52(38-42-18-13-12-14-19-42)81-60(90)46(26-32-69)75-61(50)91/h12-14,16-23,39-41,45-52,56-57,73,85-86H,8-11,15,24-38,68-71H2,1-7H3,(H,72,96)(H,74,87)(H,75,91)(H,76,88)(H,77,94)(H,78,89)(H,79,97)(H,80,95)(H,81,90)(H,82,92)(H,83,93)/t40-,41-,45+,46+,47+,48+,49+,50+,51+,52-,56+,57+/m1/s1.

What are the key properties of N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide?

N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide has a molecular weight of 1422.76 g/mol, XLogP of -3.25, 33 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-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]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 46883704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).