(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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid

C61H97N9O22 — CID 163933967

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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid (PubChem CID 163933967) has the molecular formula C61H97N9O22 and a molecular weight of 1308.49 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid
• PubChem CID: 163933967
• Molecular Formula: C61H97N9O22
• Molecular Weight: 1308.49 g/mol
• Exact Mass: 1307.67
• 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid
• SMILES: CC(=O)NCCCC[C@@H](NC(=O)C(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.CCCCCCCC(=O)CCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C40H61N7O14.C21H36N2O8/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;1-2-3-4-5-7-10-15(24)11-8-6-9-12-16(19(27)28)22-21(31)23-17(20(29)30)13-14-18(25)26/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);16-17H,2-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,22,23,31)/t27-,30?,31-,32+;16-,17-/m10/s1
• InChIKey: RLBUTYWZWMALST-PGNNPBITSA-N
• XLogP: 1.83
• TPSA: 473.93 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.49
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid (CID 163933967) 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid is CC(=O)NCCCC[C@@H](NC(=O)C(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.CCCCCCCC(=O)CCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid?

The InChIKey is RLBUTYWZWMALST-PGNNPBITSA-N. The full InChI is InChI=1S/C40H61N7O14.C21H36N2O8/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;1-2-3-4-5-7-10-15(24)11-8-6-9-12-16(19(27)28)22-21(31)23-17(20(29)30)13-14-18(25)26/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);16-17H,2-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,22,23,31)/t27-,30?,31-,32+;16-,17-/m10/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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid has a molecular weight of 1308.49 g/mol, XLogP of 1.83, 44 rotatable bonds, 13 hydrogen bond donors, and 18 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;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 163933967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).