(2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid

C56H82N10O19 — CID 167006051

About (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid

(2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 167006051) has the molecular formula C56H82N10O19 and a molecular weight of 1199.32 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid
• PubChem CID: 167006051
• Molecular Formula: C56H82N10O19
• Molecular Weight: 1199.32 g/mol
• Exact Mass: 1198.58
• IUPAC Name: (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid
• SMILES: CCN(C)CC(=O)OC(OC(=O)CN(C)CC)OC(=O)CN(CC)CCN(CC)CC(=O)NCCOCCOCCOCC(=O)NCc1cccc(C(=O)NCC(=O)N[C@@H](Cc2ccc(OCC(=O)NCCN3C(=O)C=CC3=O)cc2)C(=O)O)c1
• InChI: InChI=1S/C56H82N10O19/c1-7-62(5)35-51(73)83-56(84-52(74)36-63(6)8-2)85-53(75)37-65(10-4)24-23-64(9-3)34-46(68)58-21-25-79-26-27-80-28-29-81-38-47(69)59-32-41-12-11-13-42(30-41)54(76)60-33-45(67)61-44(55(77)78)31-40-14-16-43(17-15-40)82-39-48(70)57-20-22-66-49(71)18-19-50(66)72/h11-19,30,44,56H,7-10,20-29,31-39H2,1-6H3,(H,57,70)(H,58,68)(H,59,69)(H,60,76)(H,61,67)(H,77,78)/t44-/m0/s1
• InChIKey: GNAJRLJISHGVQO-SJARJILFSA-N
• XLogP: -2.11
• TPSA: 348.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.32
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid (CID 167006051) is (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid is CCN(C)CC(=O)OC(OC(=O)CN(C)CC)OC(=O)CN(CC)CCN(CC)CC(=O)NCCOCCOCCOCC(=O)NCc1cccc(C(=O)NCC(=O)N[C@@H](Cc2ccc(OCC(=O)NCCN3C(=O)C=CC3=O)cc2)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?

The InChIKey is GNAJRLJISHGVQO-SJARJILFSA-N. The full InChI is InChI=1S/C56H82N10O19/c1-7-62(5)35-51(73)83-56(84-52(74)36-63(6)8-2)85-53(75)37-65(10-4)24-23-64(9-3)34-46(68)58-21-25-79-26-27-80-28-29-81-38-47(69)59-32-41-12-11-13-42(30-41)54(76)60-33-45(67)61-44(55(77)78)31-40-14-16-43(17-15-40)82-39-48(70)57-20-22-66-49(71)18-19-50(66)72/h11-19,30,44,56H,7-10,20-29,31-39H2,1-6H3,(H,57,70)(H,58,68)(H,59,69)(H,60,76)(H,61,67)(H,77,78)/t44-/m0/s1.

What are the key properties of (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?

(2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 1199.32 g/mol, XLogP of -2.11, 44 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[2-[[2-[bis[[2-[ethyl(methyl)amino]acetyl]oxy]methoxy]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]-3-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 167006051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).