(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C51H73N9O10 — CID 147669451

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 147669451) has the molecular formula C51H73N9O10 and a molecular weight of 972.20 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 147669451
• Molecular Formula: C51H73N9O10
• Molecular Weight: 972.20 g/mol
• Exact Mass: 971.55
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)c2ccc(CN3CCCNCCNCCCNCC3)cc2)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C51H73N9O10/c61-45(62)21-20-43(50(68)69)59-51(70)58-42(49(66)67)9-3-4-25-55-48(65)44(32-37-14-15-38-7-1-2-8-41(38)31-37)57-47(64)40-16-10-35(11-17-40)33-56-46(63)39-18-12-36(13-19-39)34-60-29-6-24-53-27-26-52-22-5-23-54-28-30-60/h1-2,7-8,12-15,18-19,31,35,40,42-44,52-54H,3-6,9-11,16-17,20-30,32-34H2,(H,55,65)(H,56,63)(H,57,64)(H,61,62)(H,66,67)(H,68,69)(H2,58,59,70)/t35?,40?,42-,43-,44-/m0/s1
• InChIKey: GMYGHQMTDHAZEH-QOMSHYNASA-N
• XLogP: 2.83
• TPSA: 279.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.20
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 147669451) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)c2ccc(CN3CCCNCCNCCCNCC3)cc2)CC1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is GMYGHQMTDHAZEH-QOMSHYNASA-N. The full InChI is InChI=1S/C51H73N9O10/c61-45(62)21-20-43(50(68)69)59-51(70)58-42(49(66)67)9-3-4-25-55-48(65)44(32-37-14-15-38-7-1-2-8-41(38)31-37)57-47(64)40-16-10-35(11-17-40)33-56-46(63)39-18-12-36(13-19-39)34-60-29-6-24-53-27-26-52-22-5-23-54-28-30-60/h1-2,7-8,12-15,18-19,31,35,40,42-44,52-54H,3-6,9-11,16-17,20-30,32-34H2,(H,55,65)(H,56,63)(H,57,64)(H,61,62)(H,66,67)(H,68,69)(H2,58,59,70)/t35?,40?,42-,43-,44-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 972.20 g/mol, XLogP of 2.83, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 147669451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).