2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C31H53N9O10 — CID 171757924

About 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171757924) has the molecular formula C31H53N9O10 and a molecular weight of 711.82 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171757924
• Molecular Formula: C31H53N9O10
• Molecular Weight: 711.82 g/mol
• Exact Mass: 711.39
• IUPAC Name: 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)CCCNc1c(NCCNC(=O)[C@@H](CN)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O
• InChI: InChI=1S/C31H53N9O10/c1-21(2)4-3-5-33-27-28(30(49)29(27)48)34-6-7-35-31(50)22(16-32)36-23(41)17-37-8-10-38(18-24(42)43)12-14-40(20-26(46)47)15-13-39(11-9-37)19-25(44)45/h21-22,33-34H,3-20,32H2,1-2H3,(H,35,50)(H,36,41)(H,42,43)(H,44,45)(H,46,47)/t22-/m1/s1
• InChIKey: HMGIYYNMBXUQEN-JOCHJYFZSA-N
• XLogP: -3.42
• TPSA: 267.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.82
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171757924) is 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CCCNc1c(NCCNC(=O)[C@@H](CN)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O.

What is the InChIKey of 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is HMGIYYNMBXUQEN-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H53N9O10/c1-21(2)4-3-5-33-27-28(30(49)29(27)48)34-6-7-35-31(50)22(16-32)36-23(41)17-37-8-10-38(18-24(42)43)12-14-40(20-26(46)47)15-13-39(11-9-37)19-25(44)45/h21-22,33-34H,3-20,32H2,1-2H3,(H,35,50)(H,36,41)(H,42,43)(H,44,45)(H,46,47)/t22-/m1/s1.

What are the key properties of 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 711.82 g/mol, XLogP of -3.42, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171757924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).