(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid

C23H41N5O8 — CID 175894839

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid (PubChem CID 175894839) has the molecular formula C23H41N5O8 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid
• PubChem CID: 175894839
• Molecular Formula: C23H41N5O8
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.30
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid
• SMILES: CC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)O)C(C)C
• InChI: InChI=1S/C23H41N5O8/c1-13(2)18(20(32)28(7)16(21(33)34)9-8-12-25-22(24)35)27-19(31)15(26-14(3)29)10-11-17(30)36-23(4,5)6/h13,15-16,18H,8-12H2,1-7H3,(H,26,29)(H,27,31)(H,33,34)(H3,24,25,35)/t15-,16-,18-/m0/s1
• InChIKey: OMMKQRFBMSHEBY-BQFCYCMXSA-N
• XLogP: 0.11
• TPSA: 197.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	5
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-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid (CID 175894839) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid is CC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid?

The InChIKey is OMMKQRFBMSHEBY-BQFCYCMXSA-N. The full InChI is InChI=1S/C23H41N5O8/c1-13(2)18(20(32)28(7)16(21(33)34)9-8-12-25-22(24)35)27-19(31)15(26-14(3)29)10-11-17(30)36-23(4,5)6/h13,15-16,18H,8-12H2,1-7H3,(H,26,29)(H,27,31)(H,33,34)(H3,24,25,35)/t15-,16-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 515.61 g/mol, XLogP of 0.11, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 175894839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).