5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C57H90N14O22 — CID 58991290

About 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 58991290) has the molecular formula C57H90N14O22 and a molecular weight of 1323.42 g/mol. Its IUPAC name is 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 58991290
• Molecular Formula: C57H90N14O22
• Molecular Weight: 1323.42 g/mol
• Exact Mass: 1322.64
• IUPAC Name: 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic 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)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C57H90N14O22/c1-38(72)62-41(6-9-45(58)73)54(88)60-30-39-2-4-40(5-3-39)31-61-55(89)42(63-47(75)11-8-44(57(92)93)71-28-24-68(36-52(84)85)20-16-65(33-49(78)79)17-21-69(25-29-71)37-53(86)87)12-13-59-46(74)10-7-43(56(90)91)70-26-22-66(34-50(80)81)18-14-64(32-48(76)77)15-19-67(23-27-70)35-51(82)83/h2-5,41-44H,6-37H2,1H3,(H2,58,73)(H,59,74)(H,60,88)(H,61,89)(H,62,72)(H,63,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H,92,93)/t41?,42-,43?,44?/m0/s1
• InChIKey: YRRCZSOBCKBUSU-DMZSZZFFSA-N
• XLogP: -5.90
• TPSA: 512.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.42
LogP ≤ 5	-5.90
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 58991290) is 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic 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)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is YRRCZSOBCKBUSU-DMZSZZFFSA-N. The full InChI is InChI=1S/C57H90N14O22/c1-38(72)62-41(6-9-45(58)73)54(88)60-30-39-2-4-40(5-3-39)31-61-55(89)42(63-47(75)11-8-44(57(92)93)71-28-24-68(36-52(84)85)20-16-65(33-49(78)79)17-21-69(25-29-71)37-53(86)87)12-13-59-46(74)10-7-43(56(90)91)70-26-22-66(34-50(80)81)18-14-64(32-48(76)77)15-19-67(23-27-70)35-51(82)83/h2-5,41-44H,6-37H2,1H3,(H2,58,73)(H,59,74)(H,60,88)(H,61,89)(H,62,72)(H,63,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H,92,93)/t41?,42-,43?,44?/m0/s1.

What are the key properties of 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1323.42 g/mol, XLogP of -5.90, 36 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 58991290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).