(2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid

C40H61N7O14 — CID 163933968

About (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid

(2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid (PubChem CID 163933968) has the molecular formula C40H61N7O14 and a molecular weight of 863.96 g/mol. Its IUPAC name is (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid
• PubChem CID: 163933968
• Molecular Formula: C40H61N7O14
• Molecular Weight: 863.96 g/mol
• Exact Mass: 863.43
• IUPAC Name: (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid
• SMILES: CC(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)[C@@H](C)NC(=O)CC[C@@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C40H61N7O14/c1-27(33(49)23-30(22-29-8-4-3-5-9-29)38(57)43-31(39(58)59)10-6-7-13-41-28(2)48)42-34(50)12-11-32(40(60)61)47-20-18-45(25-36(53)54)16-14-44(24-35(51)52)15-17-46(19-21-47)26-37(55)56/h3-5,8-9,27,30-32H,6-7,10-26H2,1-2H3,(H,41,48)(H,42,50)(H,43,57)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,60,61)/t27-,30+,31-,32+/m1/s1
• InChIKey: RLDOBRAOLAKMOR-NTUWNYAGSA-N
• XLogP: -1.11
• TPSA: 303.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.96
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid (CID 163933968) is (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid is CC(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)[C@@H](C)NC(=O)CC[C@@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid?

The InChIKey is RLDOBRAOLAKMOR-NTUWNYAGSA-N. The full InChI is InChI=1S/C40H61N7O14/c1-27(33(49)23-30(22-29-8-4-3-5-9-29)38(57)43-31(39(58)59)10-6-7-13-41-28(2)48)42-34(50)12-11-32(40(60)61)47-20-18-45(25-36(53)54)16-14-44(24-35(51)52)15-17-46(19-21-47)26-37(55)56/h3-5,8-9,27,30-32H,6-7,10-26H2,1-2H3,(H,41,48)(H,42,50)(H,43,57)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,60,61)/t27-,30+,31-,32+/m1/s1.

What are the key properties of (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid?

(2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid has a molecular weight of 863.96 g/mol, XLogP of -1.11, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid is sourced from PubChem (CID 163933968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).