(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid

C19H35N5O7 — CID 139458514

About (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid (PubChem CID 139458514) has the molecular formula C19H35N5O7 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
• PubChem CID: 139458514
• Molecular Formula: C19H35N5O7
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.25
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C19H35N5O7/c1-19(2,3)31-18(30)22-10-6-4-5-9-14(25)23-12-15(26)24-13(16(27)28)8-7-11-21-17(20)29/h13H,4-12H2,1-3H3,(H,22,30)(H,23,25)(H,24,26)(H,27,28)(H3,20,21,29)/t13-/m0/s1
• InChIKey: MZAUSYFDOKVUMN-ZDUSSCGKSA-N
• XLogP: 0.21
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid (CID 139458514) is (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid is CC(C)(C)OC(=O)NCCCCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid?

The InChIKey is MZAUSYFDOKVUMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H35N5O7/c1-19(2,3)31-18(30)22-10-6-4-5-9-14(25)23-12-15(26)24-13(16(27)28)8-7-11-21-17(20)29/h13H,4-12H2,1-3H3,(H,22,30)(H,23,25)(H,24,26)(H,27,28)(H3,20,21,29)/t13-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid?

(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid has a molecular weight of 445.52 g/mol, XLogP of 0.21, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 139458514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).