(2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C22H37N5O9 — CID 176946229

About (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 176946229) has the molecular formula C22H37N5O9 and a molecular weight of 515.56 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 176946229
• Molecular Formula: C22H37N5O9
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.26
• IUPAC Name: (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NCC1CCC(C(=O)NCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1
• InChI: InChI=1S/C22H37N5O9/c23-11-13-4-6-14(7-5-13)19(31)25-12-17(28)24-10-2-1-3-15(20(32)33)26-22(36)27-16(21(34)35)8-9-18(29)30/h13-16H,1-12,23H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H,34,35)(H2,26,27,36)/t13?,14?,15-,16-/m0/s1
• InChIKey: SSYSNJFCXJTBMP-CKUJCDMFSA-N
• XLogP: -0.78
• TPSA: 237.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 176946229) is (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCC1CCC(C(=O)NCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is SSYSNJFCXJTBMP-CKUJCDMFSA-N. The full InChI is InChI=1S/C22H37N5O9/c23-11-13-4-6-14(7-5-13)19(31)25-12-17(28)24-10-2-1-3-15(20(32)33)26-22(36)27-16(21(34)35)8-9-18(29)30/h13-16H,1-12,23H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H,34,35)(H2,26,27,36)/t13?,14?,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 515.56 g/mol, XLogP of -0.78, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 176946229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).