2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C37H62N8O9 — CID 171757894

About 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171757894) has the molecular formula C37H62N8O9 and a molecular weight of 762.95 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171757894
• Molecular Formula: C37H62N8O9
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.46
• IUPAC Name: 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)CCCCNC(=O)[C@H](N)CCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C37H62N8O9/c1-28(2)7-3-5-14-40-37(54)31(38)8-4-6-13-39-36(53)30-11-9-29(10-12-30)23-41-32(46)24-42-15-17-43(25-33(47)48)19-21-45(27-35(51)52)22-20-44(18-16-42)26-34(49)50/h9-12,28,31H,3-8,13-27,38H2,1-2H3,(H,39,53)(H,40,54)(H,41,46)(H,47,48)(H,49,50)(H,51,52)/t31-/m1/s1
• InChIKey: ZCKJWAONTNDCAC-WJOKGBTCSA-N
• XLogP: -0.05
• TPSA: 238.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171757894) is 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CCCCNC(=O)[C@H](N)CCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is ZCKJWAONTNDCAC-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H62N8O9/c1-28(2)7-3-5-14-40-37(54)31(38)8-4-6-13-39-36(53)30-11-9-29(10-12-30)23-41-32(46)24-42-15-17-43(25-33(47)48)19-21-45(27-35(51)52)22-20-44(18-16-42)26-34(49)50/h9-12,28,31H,3-8,13-27,38H2,1-2H3,(H,39,53)(H,40,54)(H,41,46)(H,47,48)(H,49,50)(H,51,52)/t31-/m1/s1.

What are the key properties of 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 762.95 g/mol, XLogP of -0.05, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171757894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).