(2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid

C49H67N9O16 — CID 177320621

About (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid

(2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 177320621) has the molecular formula C49H67N9O16 and a molecular weight of 1038.12 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 177320621
• Molecular Formula: C49H67N9O16
• Molecular Weight: 1038.12 g/mol
• Exact Mass: 1037.47
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCc2ccc(C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)O)C(=O)O)C(=O)O)cc2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C49H67N9O16/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61/h1-2,5-6,8-13,25,37-39,41,60-61H,3-4,7,14-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/t37-,38-,39-/m0/s1
• InChIKey: VIJMOAITNQPMJB-IGMOWHQGSA-N
• XLogP: -1.14
• TPSA: 368.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.12
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid (CID 177320621) is (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCc2ccc(C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)O)C(=O)O)C(=O)O)cc2)CCN(CC(=O)O)CC1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is VIJMOAITNQPMJB-IGMOWHQGSA-N. The full InChI is InChI=1S/C49H67N9O16/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61/h1-2,5-6,8-13,25,37-39,41,60-61H,3-4,7,14-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/t37-,38-,39-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid?

(2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 1038.12 g/mol, XLogP of -1.14, 27 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 177320621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).