2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C38H57N7O14 — CID 163253708

About 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 163253708) has the molecular formula C38H57N7O14 and a molecular weight of 835.91 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 163253708
• Molecular Formula: C38H57N7O14
• Molecular Weight: 835.91 g/mol
• Exact Mass: 835.40
• IUPAC Name: 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C=C(CCCNC(=O)c1ccc(OC(=O)OCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)[C@H](NC(C)=O)C(C)=O
• InChI: InChI=1S/C38H57N7O14/c1-27(36(28(2)46)41-29(3)47)5-4-10-40-37(55)30-6-8-31(9-7-30)59-38(56)58-22-21-57-20-11-39-32(48)23-42-12-14-43(24-33(49)50)16-18-45(26-35(53)54)19-17-44(15-13-42)25-34(51)52/h6-9,36H,1,4-5,10-26H2,2-3H3,(H,39,48)(H,40,55)(H,41,47)(H,49,50)(H,51,52)(H,53,54)/t36-/m0/s1
• InChIKey: JBKPICINKWEHCS-BHVANESWSA-N
• XLogP: -1.03
• TPSA: 273.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.91
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 163253708) is 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-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-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=C(CCCNC(=O)c1ccc(OC(=O)OCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)[C@H](NC(C)=O)C(C)=O.

What is the InChIKey of 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is JBKPICINKWEHCS-BHVANESWSA-N. The full InChI is InChI=1S/C38H57N7O14/c1-27(36(28(2)46)41-29(3)47)5-4-10-40-37(55)30-6-8-31(9-7-30)59-38(56)58-22-21-57-20-11-39-32(48)23-42-12-14-43(24-33(49)50)16-18-45(26-35(53)54)19-17-44(15-13-42)25-34(51)52/h6-9,36H,1,4-5,10-26H2,2-3H3,(H,39,48)(H,40,55)(H,41,47)(H,49,50)(H,51,52)(H,53,54)/t36-/m0/s1.

What are the key properties of 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 835.91 g/mol, XLogP of -1.03, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[2-[4-[[(5S)-5-acetamido-4-methylidene-6-oxoheptyl]carbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 163253708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).