N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide

C62H94ClN17O13S5 — CID 89285746

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide (PubChem CID 89285746) has the molecular formula C62H94ClN17O13S5 and a molecular weight of 1481.33 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide
• PubChem CID: 89285746
• Molecular Formula: C62H94ClN17O13S5
• Molecular Weight: 1481.33 g/mol
• Exact Mass: 1479.55
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNCS)NC(=O)[C@@H](NC(=O)[C@H](CNCS)NC(=O)[C@H](CO)NC(=O)[C@H](CCNCS)NC(=O)c2ccnc(-c3cccc(Cl)c3)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS)NC(=O)[C@H](CCNCS)NC1=O
• InChI: InChI=1S/C62H94ClN17O13S5/c1-4-35(2)50-62(93)75-43(16-21-66-32-96)53(84)73-44(17-22-67-33-97)57(88)80-51(36(3)82)61(92)70-24-18-45(54(85)72-42(15-20-65-31-95)55(86)76-47(58(89)79-50)25-37-9-6-5-7-10-37)74-59(90)48(28-68-34-98)77-60(91)49(29-81)78-56(87)41(14-19-64-30-94)71-52(83)39-13-23-69-46(27-39)38-11-8-12-40(63)26-38/h5-13,23,26-27,35-36,41-45,47-51,64-68,81-82,94-98H,4,14-22,24-25,28-34H2,1-3H3,(H,70,92)(H,71,83)(H,72,85)(H,73,84)(H,74,90)(H,75,93)(H,76,86)(H,77,91)(H,78,87)(H,79,89)(H,80,88)/t35-,36+,41-,42-,43-,44-,45-,47+,48-,49-,50-,51-/m0/s1
• InChIKey: LFJTYZOMOCJLTC-WXKGYZTKSA-N
• XLogP: -3.01
• TPSA: 433.60 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.33
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide (CID 89285746) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNCS)NC(=O)[C@@H](NC(=O)[C@H](CNCS)NC(=O)[C@H](CO)NC(=O)[C@H](CCNCS)NC(=O)c2ccnc(-c3cccc(Cl)c3)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS)NC(=O)[C@H](CCNCS)NC1=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide?

The InChIKey is LFJTYZOMOCJLTC-WXKGYZTKSA-N. The full InChI is InChI=1S/C62H94ClN17O13S5/c1-4-35(2)50-62(93)75-43(16-21-66-32-96)53(84)73-44(17-22-67-33-97)57(88)80-51(36(3)82)61(92)70-24-18-45(54(85)72-42(15-20-65-31-95)55(86)76-47(58(89)79-50)25-37-9-6-5-7-10-37)74-59(90)48(28-68-34-98)77-60(91)49(29-81)78-56(87)41(14-19-64-30-94)71-52(83)39-13-23-69-46(27-39)38-11-8-12-40(63)26-38/h5-13,23,26-27,35-36,41-45,47-51,64-68,81-82,94-98H,4,14-22,24-25,28-34H2,1-3H3,(H,70,92)(H,71,83)(H,72,85)(H,73,84)(H,74,90)(H,75,93)(H,76,86)(H,77,91)(H,78,87)(H,79,89)(H,80,88)/t35-,36+,41-,42-,43-,44-,45-,47+,48-,49-,50-,51-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide has a molecular weight of 1481.33 g/mol, XLogP of -3.01, 34 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(sulfanylmethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(sulfanylmethylamino)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-(sulfanylmethylamino)butan-2-yl]-2-(3-chlorophenyl)pyridine-4-carboxamide is sourced from PubChem (CID 89285746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).