(2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid

C57H82IN7O11 — CID 170155232

About (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 170155232) has the molecular formula C57H82IN7O11 and a molecular weight of 1168.22 g/mol. Its IUPAC name is (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 170155232
• Molecular Formula: C57H82IN7O11
• Molecular Weight: 1168.22 g/mol
• Exact Mass: 1167.51
• IUPAC Name: (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)N(C=O)C1CCC(CNC(=O)[C@@H](N)CCCCNC(=O)CCCc2ccc(I)cc2)CC1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C57H82IN7O11/c1-56(2,3)75-50(68)31-30-47(54(73)76-57(4,5)6)64-55(74)63-46(53(71)72)18-10-12-33-61-52(70)48(35-40-20-25-41-15-7-8-16-42(41)34-40)65(37-66)44-28-23-39(24-29-44)36-62-51(69)45(59)17-9-11-32-60-49(67)19-13-14-38-21-26-43(58)27-22-38/h7-8,15-16,20-22,25-27,34,37,39,44-48H,9-14,17-19,23-24,28-33,35-36,59H2,1-6H3,(H,60,67)(H,61,70)(H,62,69)(H,71,72)(H2,63,64,74)/t39?,44?,45-,46-,47-,48+/m0/s1
• InChIKey: ZSBCPFHHVQILLO-YUXSTNPOSA-N
• XLogP: 7.00
• TPSA: 264.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.22
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid?

The IUPAC name of (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid (CID 170155232) is (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)N(C=O)C1CCC(CNC(=O)[C@@H](N)CCCCNC(=O)CCCc2ccc(I)cc2)CC1)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid?

The InChIKey is ZSBCPFHHVQILLO-YUXSTNPOSA-N. The full InChI is InChI=1S/C57H82IN7O11/c1-56(2,3)75-50(68)31-30-47(54(73)76-57(4,5)6)64-55(74)63-46(53(71)72)18-10-12-33-61-52(70)48(35-40-20-25-41-15-7-8-16-42(41)34-40)65(37-66)44-28-23-39(24-29-44)36-62-51(69)45(59)17-9-11-32-60-49(67)19-13-14-38-21-26-43(58)27-22-38/h7-8,15-16,20-22,25-27,34,37,39,44-48H,9-14,17-19,23-24,28-33,35-36,59H2,1-6H3,(H,60,67)(H,61,70)(H,62,69)(H,71,72)(H2,63,64,74)/t39?,44?,45-,46-,47-,48+/m0/s1.

What are the key properties of (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid?

(2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 1168.22 g/mol, XLogP of 7.00, 30 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2R)-2-[[4-[[[(2S)-2-amino-6-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]methyl]cyclohexyl]-formylamino]-3-naphthalen-2-ylpropanoyl]amino]-2-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 170155232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).