(7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid

C58H91N13O22 — CID 58991293

About (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid

(7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid (PubChem CID 58991293) has the molecular formula C58H91N13O22 and a molecular weight of 1322.43 g/mol. Its IUPAC name is (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid.

Molecular Properties

• Compound Name: (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid
• PubChem CID: 58991293
• Molecular Formula: C58H91N13O22
• Molecular Weight: 1322.43 g/mol
• Exact Mass: 1321.64
• IUPAC Name: (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid
• SMILES: CC(=O)NC(CCC(N)=O)C(=O)NCc1ccc(CNC(=O)[C@H](CCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C58H91N13O22/c1-39(72)63-44(7-10-47(59)74)56(89)62-32-41-4-2-40(3-5-41)31-61-55(88)42(30-43(73)6-8-45(57(90)91)70-26-22-66(35-51(80)81)18-14-64(33-49(76)77)15-19-67(23-27-70)36-52(82)83)12-13-60-48(75)11-9-46(58(92)93)71-28-24-68(37-53(84)85)20-16-65(34-50(78)79)17-21-69(25-29-71)38-54(86)87/h2-5,42,44-46H,6-38H2,1H3,(H2,59,74)(H,60,75)(H,61,88)(H,62,89)(H,63,72)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H,92,93)/t42-,44?,45?,46?/m1/s1
• InChIKey: GCMIXOGOFFQNKT-NAPZQAHFSA-N
• XLogP: -4.81
• TPSA: 500.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.43
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid?

The IUPAC name of (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid (CID 58991293) is (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid.

What is the SMILES notation for (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid?

The canonical SMILES for (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid is CC(=O)NC(CCC(N)=O)C(=O)NCc1ccc(CNC(=O)[C@H](CCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid?

The InChIKey is GCMIXOGOFFQNKT-NAPZQAHFSA-N. The full InChI is InChI=1S/C58H91N13O22/c1-39(72)63-44(7-10-47(59)74)56(89)62-32-41-4-2-40(3-5-41)31-61-55(88)42(30-43(73)6-8-45(57(90)91)70-26-22-66(35-51(80)81)18-14-64(33-49(76)77)15-19-67(23-27-70)36-52(82)83)12-13-60-48(75)11-9-46(58(92)93)71-28-24-68(37-53(84)85)20-16-65(34-50(78)79)17-21-69(25-29-71)38-54(86)87/h2-5,42,44-46H,6-38H2,1H3,(H2,59,74)(H,60,75)(H,61,88)(H,62,89)(H,63,72)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H,92,93)/t42-,44?,45?,46?/m1/s1.

What are the key properties of (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid?

(7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid has a molecular weight of 1322.43 g/mol, XLogP of -4.81, 37 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid is sourced from PubChem (CID 58991293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).