3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C110H176N14O43 — CID 162223526

About 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 162223526) has the molecular formula C110H176N14O43 and a molecular weight of 2382.67 g/mol. Its IUPAC name is 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 162223526
• Molecular Formula: C110H176N14O43
• Molecular Weight: 2382.67 g/mol
• Exact Mass: 2381.20
• IUPAC Name: 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCOCCOCCCC(=O)C(CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C110H176N14O43/c125-87(26-47-150-61-68-157-54-36-114-92(128)22-41-121-101(137)14-15-102(121)138)85-86(9-1-4-33-111-96(132)27-48-151-62-69-158-55-37-115-93(129)23-42-122-103(139)16-17-104(122)140)110(147)118-40-58-161-72-78-167-84-83-164-75-65-153-50-29-98(134)113-35-6-3-11-89(91(127)13-8-46-149-60-74-163-80-82-166-77-67-156-53-32-109(145)146)120-100(136)31-52-155-66-76-165-81-79-162-73-59-148-45-7-12-90(126)88(119-99(135)30-51-154-64-71-160-57-39-117-95(131)25-44-124-107(143)20-21-108(124)144)10-2-5-34-112-97(133)28-49-152-63-70-159-56-38-116-94(130)24-43-123-105(141)18-19-106(123)142/h14-21,86,88-89H,1-13,22-85H2,(H,111,132)(H,112,133)(H,113,134)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,147)(H,119,135)(H,120,136)(H,145,146)/t86-,88?,89-/m0/s1
• InChIKey: ZULIQNHZRJYSMQ-JIDQCUEFSA-N
• XLogP: -2.92
• TPSA: 713.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 42
• Rotatable Bonds: 117
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2382.67
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 162223526) is 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCOCCOCCCC(=O)C(CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is ZULIQNHZRJYSMQ-JIDQCUEFSA-N. The full InChI is InChI=1S/C110H176N14O43/c125-87(26-47-150-61-68-157-54-36-114-92(128)22-41-121-101(137)14-15-102(121)138)85-86(9-1-4-33-111-96(132)27-48-151-62-69-158-55-37-115-93(129)23-42-122-103(139)16-17-104(122)140)110(147)118-40-58-161-72-78-167-84-83-164-75-65-153-50-29-98(134)113-35-6-3-11-89(91(127)13-8-46-149-60-74-163-80-82-166-77-67-156-53-32-109(145)146)120-100(136)31-52-155-66-76-165-81-79-162-73-59-148-45-7-12-90(126)88(119-99(135)30-51-154-64-71-160-57-39-117-95(131)25-44-124-107(143)20-21-108(124)144)10-2-5-34-112-97(133)28-49-152-63-70-159-56-38-116-94(130)24-43-123-105(141)18-19-106(123)142/h14-21,86,88-89H,1-13,22-85H2,(H,111,132)(H,112,133)(H,113,134)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,147)(H,119,135)(H,120,136)(H,145,146)/t86-,88?,89-/m0/s1.

What are the key properties of 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 2382.67 g/mol, XLogP of -2.92, 117 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 162223526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).