6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid

C33H51N9O12 — CID 158104855

About 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid

6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 158104855) has the molecular formula C33H51N9O12 and a molecular weight of 765.82 g/mol. Its IUPAC name is 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 158104855
• Molecular Formula: C33H51N9O12
• Molecular Weight: 765.82 g/mol
• Exact Mass: 765.37
• IUPAC Name: 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
• SMILES: CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)NCNC(=O)CN1CCN(C)CCN(Cc2cccc(C(=O)O)n2)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C33H51N9O12/c1-22(43)24(7-9-29(46)47)37-33(54)38-26(32(52)53)6-8-27(44)34-21-35-28(45)19-41-13-11-39(2)10-12-40(14-16-42(17-15-41)20-30(48)49)18-23-4-3-5-25(36-23)31(50)51/h3-5,24,26H,6-21H2,1-2H3,(H,34,44)(H,35,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,37,38,54)/t24-,26-/m0/s1
• InChIKey: MZADKCWBQRODNR-AHWVRZQESA-N
• XLogP: -2.24
• TPSA: 291.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.82
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid (CID 158104855) is 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid is CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)NCNC(=O)CN1CCN(C)CCN(Cc2cccc(C(=O)O)n2)CCN(CC(=O)O)CC1)C(=O)O.

What is the InChIKey of 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is MZADKCWBQRODNR-AHWVRZQESA-N. The full InChI is InChI=1S/C33H51N9O12/c1-22(43)24(7-9-29(46)47)37-33(54)38-26(32(52)53)6-8-27(44)34-21-35-28(45)19-41-13-11-39(2)10-12-40(14-16-42(17-15-41)20-30(48)49)18-23-4-3-5-25(36-23)31(50)51/h3-5,24,26H,6-21H2,1-2H3,(H,34,44)(H,35,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,37,38,54)/t24-,26-/m0/s1.

What are the key properties of 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?

6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 765.82 g/mol, XLogP of -2.24, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158104855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).