(2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C49H65N9O16 — CID 171346040

About (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 171346040) has the molecular formula C49H65N9O16 and a molecular weight of 1036.11 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 171346040
• Molecular Formula: C49H65N9O16
• Molecular Weight: 1036.11 g/mol
• Exact Mass: 1035.45
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C(Cc1cccc2ccccc12)NC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H65N9O16/c59-40(28-55-18-20-56(29-42(62)63)22-24-58(31-44(66)67)25-23-57(21-19-55)30-43(64)65)51-27-32-11-13-34(14-12-32)45(68)52-39(26-35-8-5-7-33-6-1-2-9-36(33)35)46(69)50-17-4-3-10-37(47(70)71)53-49(74)54-38(48(72)73)15-16-41(60)61/h1-2,5-9,11-14,37-39H,3-4,10,15-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(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: QFWGXHHWCPKHPK-QZMHTSLDSA-N
• XLogP: -0.37
• TPSA: 365.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.11
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 171346040) is (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C(Cc1cccc2ccccc12)NC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is QFWGXHHWCPKHPK-QZMHTSLDSA-N. The full InChI is InChI=1S/C49H65N9O16/c59-40(28-55-18-20-56(29-42(62)63)22-24-58(31-44(66)67)25-23-57(21-19-55)30-43(64)65)51-27-32-11-13-34(14-12-32)45(68)52-39(26-35-8-5-7-33-6-1-2-9-36(33)35)46(69)50-17-4-3-10-37(47(70)71)53-49(74)54-38(48(72)73)15-16-41(60)61/h1-2,5-9,11-14,37-39H,3-4,10,15-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(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-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1036.11 g/mol, XLogP of -0.37, 27 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 171346040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).