(3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C71H91FN14O18S2 — CID 118737128

About (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118737128) has the molecular formula C71H91FN14O18S2 and a molecular weight of 1511.72 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 118737128
• Molecular Formula: C71H91FN14O18S2
• Molecular Weight: 1511.72 g/mol
• Exact Mass: 1510.61
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
• InChI: InChI=1S/C71H91FN14O18S2/c1-5-42-31-46(104-4)22-23-47(42)43-20-18-41(19-21-43)30-54(65(98)79-50(61(74)94)17-11-14-40-12-7-6-8-13-40)82-66(99)55(33-59(92)93)83-67(100)56(37-87)84-69(102)60(39(2)88)85-70(103)71(3,34-44-15-9-10-16-48(44)72)86-68(101)53-27-29-106-105-28-26-52(80-62(95)49(73)32-45-35-75-38-77-45)64(97)81-51(24-25-58(90)91)63(96)76-36-57(89)78-53/h6-10,12-13,15-16,18-23,31,35,38-39,49-56,60,87-88H,5,11,14,17,24-30,32-34,36-37,73H2,1-4H3,(H2,74,94)(H,75,77)(H,76,96)(H,78,89)(H,79,98)(H,80,95)(H,81,97)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,101)(H,90,91)(H,92,93)/t39-,49+,50+,51+,52-,53-,54+,55+,56+,60+,71+/m1/s1
• InChIKey: XBXJZPJRHLDPHP-TVNBJCEBSA-N
• XLogP: -0.59
• TPSA: 513.08 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.72
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 118737128) is (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XBXJZPJRHLDPHP-TVNBJCEBSA-N. The full InChI is InChI=1S/C71H91FN14O18S2/c1-5-42-31-46(104-4)22-23-47(42)43-20-18-41(19-21-43)30-54(65(98)79-50(61(74)94)17-11-14-40-12-7-6-8-13-40)82-66(99)55(33-59(92)93)83-67(100)56(37-87)84-69(102)60(39(2)88)85-70(103)71(3,34-44-15-9-10-16-48(44)72)86-68(101)53-27-29-106-105-28-26-52(80-62(95)49(73)32-45-35-75-38-77-45)64(97)81-51(24-25-58(90)91)63(96)76-36-57(89)78-53/h6-10,12-13,15-16,18-23,31,35,38-39,49-56,60,87-88H,5,11,14,17,24-30,32-34,36-37,73H2,1-4H3,(H2,74,94)(H,75,77)(H,76,96)(H,78,89)(H,79,98)(H,80,95)(H,81,97)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,101)(H,90,91)(H,92,93)/t39-,49+,50+,51+,52-,53-,54+,55+,56+,60+,71+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1511.72 g/mol, XLogP of -0.59, 35 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(5R,11S,14R)-14-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecane-5-carbonyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118737128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).