2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C42H67BrN8O15 — CID 176683474

About 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 176683474) has the molecular formula C42H67BrN8O15 and a molecular weight of 1003.94 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 176683474
• Molecular Formula: C42H67BrN8O15
• Molecular Weight: 1003.94 g/mol
• Exact Mass: 1002.39
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CNCCCCCC(=O)N(CCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C26H39BrN4O8.C16H28N4O7/c1-28-15-5-2-3-8-22(32)31(17-18-9-11-19(27)12-10-18)16-6-4-7-20(24(35)36)29-26(39)30-21(25(37)38)13-14-23(33)34;21-10-9-17-1-3-18(11-14(22)23)5-7-20(13-16(26)27)8-6-19(4-2-17)12-15(24)25/h9-12,20-21,28H,2-8,13-17H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H2,29,30,39);10H,1-9,11-13H2,(H,22,23)(H,24,25)(H,26,27)
• InChIKey: SWKBSNPQCCYBHB-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 327.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.94
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 176683474) is 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CNCCCCCC(=O)N(CCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is SWKBSNPQCCYBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BrN4O8.C16H28N4O7/c1-28-15-5-2-3-8-22(32)31(17-18-9-11-19(27)12-10-18)16-6-4-7-20(24(35)36)29-26(39)30-21(25(37)38)13-14-23(33)34;21-10-9-17-1-3-18(11-14(22)23)5-7-20(13-16(26)27)8-6-19(4-2-17)12-15(24)25/h9-12,20-21,28H,2-8,13-17H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H2,29,30,39);10H,1-9,11-13H2,(H,22,23)(H,24,25)(H,26,27).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1003.94 g/mol, XLogP of 0.46, 28 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 176683474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).