(2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C53H79N7O12 — CID 146234109

About (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 146234109) has the molecular formula C53H79N7O12 and a molecular weight of 1006.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 146234109
• Molecular Formula: C53H79N7O12
• Molecular Weight: 1006.25 g/mol
• Exact Mass: 1005.58
• IUPAC Name: (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)NC(CCCCn1cc(COCCCCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)nn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C53H79N7O12/c1-51(2,3)70-45(62)30-29-41(49(67)72-53(7,8)9)57-50(68)56-40(48(66)71-52(4,5)6)27-20-21-31-60-35-39(58-59-60)36-69-32-22-12-10-11-19-28-44(61)54-42(33-37-23-15-13-16-24-37)46(63)55-43(47(64)65)34-38-25-17-14-18-26-38/h13-18,23-26,35,40-43H,10-12,19-22,27-34,36H2,1-9H3,(H,54,61)(H,55,63)(H,64,65)(H2,56,57,68)/t40?,41-,42-,43-/m0/s1
• InChIKey: NOEUHFSVXTXYPX-GBJHJVEKSA-N
• XLogP: 6.69
• TPSA: 255.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.25
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 146234109) is (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)NC(CCCCn1cc(COCCCCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)nn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is NOEUHFSVXTXYPX-GBJHJVEKSA-N. The full InChI is InChI=1S/C53H79N7O12/c1-51(2,3)70-45(62)30-29-41(49(67)72-53(7,8)9)57-50(68)56-40(48(66)71-52(4,5)6)27-20-21-31-60-35-39(58-59-60)36-69-32-22-12-10-11-19-28-44(61)54-42(33-37-23-15-13-16-24-37)46(63)55-43(47(64)65)34-38-25-17-14-18-26-38/h13-18,23-26,35,40-43H,10-12,19-22,27-34,36H2,1-9H3,(H,54,61)(H,55,63)(H,64,65)(H2,56,57,68)/t40?,41-,42-,43-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1006.25 g/mol, XLogP of 6.69, 30 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 146234109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).