(3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide

C65H80IN15O15S2 — CID 58877510

About (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide

(3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide (PubChem CID 58877510) has the molecular formula C65H80IN15O15S2 and a molecular weight of 1502.48 g/mol. Its IUPAC name is (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide.

Molecular Properties

• Compound Name: (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide
• PubChem CID: 58877510
• Molecular Formula: C65H80IN15O15S2
• Molecular Weight: 1502.48 g/mol
• Exact Mass: 1501.44
• IUPAC Name: (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide
• SMILES: COc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@@H]3CC(O)CN3C2=O)cc1
• InChI: InChI=1S/C65H80IN15O15S2/c1-33(2)17-46-58(88)79-51(63(93)76-49(23-39-27-70-32-72-39)60(90)73-45(56(68)86)21-37-9-6-8-36-7-4-5-10-42(36)37)29-97-98-30-52(80-61(91)48(22-38-26-69-31-71-38)74-57(87)44(67)19-34-11-14-41(96-3)15-12-34)65(95)81-28-40(82)24-53(81)64(94)78-47(20-35-13-16-54(83)43(66)18-35)59(89)77-50(25-55(84)85)62(92)75-46/h4-16,18,26-27,31-33,40,44-53,55,82-85H,17,19-25,28-30,67H2,1-3H3,(H2,68,86)(H,69,71)(H,70,72)(H,73,90)(H,74,87)(H,75,92)(H,76,93)(H,77,89)(H,78,94)(H,79,88)(H,80,91)/t40?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
• InChIKey: ZLZDPHFJKALFQW-SPJGCANWSA-N
• XLogP: -1.09
• TPSA: 469.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.48
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide?

The IUPAC name of (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide (CID 58877510) is (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide.

What is the SMILES notation for (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide?

The canonical SMILES for (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide is COc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@@H]3CC(O)CN3C2=O)cc1.

What is the InChIKey of (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide?

The InChIKey is ZLZDPHFJKALFQW-SPJGCANWSA-N. The full InChI is InChI=1S/C65H80IN15O15S2/c1-33(2)17-46-58(88)79-51(63(93)76-49(23-39-27-70-32-72-39)60(90)73-45(56(68)86)21-37-9-6-8-36-7-4-5-10-42(36)37)29-97-98-30-52(80-61(91)48(22-38-26-69-31-71-38)74-57(87)44(67)19-34-11-14-41(96-3)15-12-34)65(95)81-28-40(82)24-53(81)64(94)78-47(20-35-13-16-54(83)43(66)18-35)59(89)77-50(25-55(84)85)62(92)75-46/h4-16,18,26-27,31-33,40,44-53,55,82-85H,17,19-25,28-30,67H2,1-3H3,(H2,68,86)(H,69,71)(H,70,72)(H,73,90)(H,74,87)(H,75,92)(H,76,93)(H,77,89)(H,78,94)(H,79,88)(H,80,91)/t40?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1.

What are the key properties of (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide?

(3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide has a molecular weight of 1502.48 g/mol, XLogP of -1.09, 24 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide is sourced from PubChem (CID 58877510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).