2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C33H54N8O11S — CID 156653233

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 156653233) has the molecular formula C33H54N8O11S and a molecular weight of 770.91 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 156653233
• Molecular Formula: C33H54N8O11S
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.36
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C33H54N8O11S/c1-4-23(2)31(33(52)34-8-9-41-26(43)5-6-27(41)44)36-32(51)24(7-18-53-3)35-25(42)19-37-10-12-38(20-28(45)46)14-16-40(22-30(49)50)17-15-39(13-11-37)21-29(47)48/h5-6,23-24,31H,4,7-22H2,1-3H3,(H,34,52)(H,35,42)(H,36,51)(H,45,46)(H,47,48)(H,49,50)/t23-,24-,31-/m0/s1
• InChIKey: SFGBRWUFUUOUHD-MKGJDZFWSA-N
• XLogP: -2.73
• TPSA: 249.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 156653233) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is SFGBRWUFUUOUHD-MKGJDZFWSA-N. The full InChI is InChI=1S/C33H54N8O11S/c1-4-23(2)31(33(52)34-8-9-41-26(43)5-6-27(41)44)36-32(51)24(7-18-53-3)35-25(42)19-37-10-12-38(20-28(45)46)14-16-40(22-30(49)50)17-15-39(13-11-37)21-29(47)48/h5-6,23-24,31H,4,7-22H2,1-3H3,(H,34,52)(H,35,42)(H,36,51)(H,45,46)(H,47,48)(H,49,50)/t23-,24-,31-/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 770.91 g/mol, XLogP of -2.73, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 156653233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).