2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C39H62ClN9O11 — CID 123834567

About 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 123834567) has the molecular formula C39H62ClN9O11 and a molecular weight of 868.43 g/mol. Its IUPAC name is 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 123834567
• Molecular Formula: C39H62ClN9O11
• Molecular Weight: 868.43 g/mol
• Exact Mass: 867.43
• IUPAC Name: 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)C(NC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)CCl
• InChI: InChI=1S/C39H62ClN9O11/c1-27(2)37(39(60)44-30(20-28-8-4-3-5-9-28)38(59)43-29(31(50)21-40)10-6-7-11-41)45-32(51)22-42-33(52)23-46-12-14-47(24-34(53)54)16-18-49(26-36(57)58)19-17-48(15-13-46)25-35(55)56/h3-5,8-9,27,29-30,37H,6-7,10-26,41H2,1-2H3,(H,42,52)(H,43,59)(H,44,60)(H,45,51)(H,53,54)(H,55,56)(H,57,58)
• InChIKey: AVNOSYSPUIDBHX-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 284.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.43
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 123834567) is 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]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-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)C(NC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)CCl.

What is the InChIKey of 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is AVNOSYSPUIDBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62ClN9O11/c1-27(2)37(39(60)44-30(20-28-8-4-3-5-9-28)38(59)43-29(31(50)21-40)10-6-7-11-41)45-32(51)22-42-33(52)23-46-12-14-47(24-34(53)54)16-18-49(26-36(57)58)19-17-48(15-13-46)25-35(55)56/h3-5,8-9,27,29-30,37H,6-7,10-26,41H2,1-2H3,(H,42,52)(H,43,59)(H,44,60)(H,45,51)(H,53,54)(H,55,56)(H,57,58).

What are the key properties of 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 868.43 g/mol, XLogP of -2.13, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 123834567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).