2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C34H51FIN7O10 — CID 170128463

About 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170128463) has the molecular formula C34H51FIN7O10 and a molecular weight of 863.72 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170128463
• Molecular Formula: C34H51FIN7O10
• Molecular Weight: 863.72 g/mol
• Exact Mass: 863.27
• IUPAC Name: 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(=O)NC(=O)[C@H](CC(F)CCNC(=O)CCCc1ccc(I)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C34H51FIN7O10/c1-24(44)38-34(53)28(19-26(35)9-10-37-29(45)4-2-3-25-5-7-27(36)8-6-25)39-30(46)20-40-11-13-41(21-31(47)48)15-17-43(23-33(51)52)18-16-42(14-12-40)22-32(49)50/h5-8,26,28H,2-4,9-23H2,1H3,(H,37,45)(H,39,46)(H,47,48)(H,49,50)(H,51,52)(H,38,44,53)/t26?,28-/m0/s1
• InChIKey: VBWLCXZVDMECGN-RXBHZZDJSA-N
• XLogP: -0.53
• TPSA: 229.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.72
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170128463) is 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]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-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)NC(=O)[C@H](CC(F)CCNC(=O)CCCc1ccc(I)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is VBWLCXZVDMECGN-RXBHZZDJSA-N. The full InChI is InChI=1S/C34H51FIN7O10/c1-24(44)38-34(53)28(19-26(35)9-10-37-29(45)4-2-3-25-5-7-27(36)8-6-25)39-30(46)20-40-11-13-41(21-31(47)48)15-17-43(23-33(51)52)18-16-42(14-12-40)22-32(49)50/h5-8,26,28H,2-4,9-23H2,1H3,(H,37,45)(H,39,46)(H,47,48)(H,49,50)(H,51,52)(H,38,44,53)/t26?,28-/m0/s1.

What are the key properties of 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 863.72 g/mol, XLogP of -0.53, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170128463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).