2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C40H63BrN8O15 — CID 130470533

About 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 130470533) has the molecular formula C40H63BrN8O15 and a molecular weight of 975.89 g/mol. Its IUPAC name is 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 130470533
• Molecular Formula: C40H63BrN8O15
• Molecular Weight: 975.89 g/mol
• Exact Mass: 974.36
• IUPAC Name: 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCN(CC1=CC=C(Br)CC1)C(=O)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C40H63BrN8O15/c41-29-9-7-28(8-10-29)23-49(14-4-2-5-30(38(60)61)43-40(64)44-31(39(62)63)11-12-34(52)53)33(51)6-1-3-13-42-32(50)24-45-15-17-46(25-35(54)55)19-21-48(27-37(58)59)22-20-47(18-16-45)26-36(56)57/h7,9,30-31H,1-6,8,10-27H2,(H,42,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,43,44,64)
• InChIKey: MYNIXHVEDRYAEA-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 327.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.89
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 130470533) is 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCN(CC1=CC=C(Br)CC1)C(=O)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is MYNIXHVEDRYAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63BrN8O15/c41-29-9-7-28(8-10-29)23-49(14-4-2-5-30(38(60)61)43-40(64)44-31(39(62)63)11-12-34(52)53)33(51)6-1-3-13-42-32(50)24-45-15-17-46(25-35(54)55)19-21-48(27-37(58)59)22-20-47(18-16-45)26-36(56)57/h7,9,30-31H,1-6,8,10-27H2,(H,42,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,43,44,64).

What are the key properties of 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 975.89 g/mol, XLogP of -0.18, 27 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130470533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).