5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane

C26H43N7O8 — CID 154680310

About 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane

5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane (PubChem CID 154680310) has the molecular formula C26H43N7O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane.

Molecular Properties

• Compound Name: 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane
• PubChem CID: 154680310
• Molecular Formula: C26H43N7O8
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.32
• IUPAC Name: 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane
• SMILES: CCC.NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCC(=O)O)cc1
• InChI: InChI=1S/C23H35N7O8.C3H8/c24-12-18(31)28-13-19(32)30-17(4-3-11-26-22(25)36)21(35)29-16-8-6-15(7-9-16)14-38-23(37)27-10-2-1-5-20(33)34;1-3-2/h6-9,17H,1-5,10-14,24H2,(H,27,37)(H,28,31)(H,29,35)(H,30,32)(H,33,34)(H3,25,26,36);3H2,1-2H3/t17-;/m0./s1
• InChIKey: RWQLZEQYQCIZNF-LMOVPXPDSA-N
• XLogP: 0.53
• TPSA: 244.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane?

The IUPAC name of 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane (CID 154680310) is 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane.

What is the SMILES notation for 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane?

The canonical SMILES for 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane is CCC.NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCC(=O)O)cc1.

What is the InChIKey of 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane?

The InChIKey is RWQLZEQYQCIZNF-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H35N7O8.C3H8/c24-12-18(31)28-13-19(32)30-17(4-3-11-26-22(25)36)21(35)29-16-8-6-15(7-9-16)14-38-23(37)27-10-2-1-5-20(33)34;1-3-2/h6-9,17H,1-5,10-14,24H2,(H,27,37)(H,28,31)(H,29,35)(H,30,32)(H,33,34)(H3,25,26,36);3H2,1-2H3/t17-;/m0./s1.

What are the key properties of 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane?

5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane has a molecular weight of 581.67 g/mol, XLogP of 0.53, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane is sourced from PubChem (CID 154680310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).