(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid

C45H68N12O18 — CID 177180441

About (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid

(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid (PubChem CID 177180441) has the molecular formula C45H68N12O18 and a molecular weight of 1065.10 g/mol. Its IUPAC name is (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid
• PubChem CID: 177180441
• Molecular Formula: C45H68N12O18
• Molecular Weight: 1065.10 g/mol
• Exact Mass: 1064.48
• IUPAC Name: (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCOCCNC(=O)[C@H](CNC[C@@H](C(=O)O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C45H68N12O18/c1-28(2)41(51-32(58)8-20-75-21-11-49-43(71)30(56-34(60)4-5-35(56)61)22-46-23-31(45(73)74)57-36(62)6-7-37(57)63)44(72)50-29(3)42(70)48-10-9-47-33(59)24-52-12-14-53(25-38(64)65)16-18-55(27-40(68)69)19-17-54(15-13-52)26-39(66)67/h4-7,28-31,41,46H,8-27H2,1-3H3,(H,47,59)(H,48,70)(H,49,71)(H,50,72)(H,51,58)(H,64,65)(H,66,67)(H,68,69)(H,73,74)/t29-,30-,31-,41-/m0/s1
• InChIKey: SZOIRYXQRNVLID-KMDJXAGFSA-N
• XLogP: -6.88
• TPSA: 403.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.10
LogP ≤ 5	-6.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid (CID 177180441) is (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid is CC(C)[C@H](NC(=O)CCOCCNC(=O)[C@H](CNC[C@@H](C(=O)O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid?

The InChIKey is SZOIRYXQRNVLID-KMDJXAGFSA-N. The full InChI is InChI=1S/C45H68N12O18/c1-28(2)41(51-32(58)8-20-75-21-11-49-43(71)30(56-34(60)4-5-35(56)61)22-46-23-31(45(73)74)57-36(62)6-7-37(57)63)44(72)50-29(3)42(70)48-10-9-47-33(59)24-52-12-14-53(25-38(64)65)16-18-55(27-40(68)69)19-17-54(15-13-52)26-39(66)67/h4-7,28-31,41,46H,8-27H2,1-3H3,(H,47,59)(H,48,70)(H,49,71)(H,50,72)(H,51,58)(H,64,65)(H,66,67)(H,68,69)(H,73,74)/t29-,30-,31-,41-/m0/s1.

What are the key properties of (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid?

(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid has a molecular weight of 1065.10 g/mol, XLogP of -6.88, 30 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid is sourced from PubChem (CID 177180441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).