(2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid

C28H30N4O5 — CID 40825352

About (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid

(2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 40825352) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 40825352
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C)C(=O)O
• InChI: InChI=1S/C28H30N4O5/c1-14(2)12-21(25(33)29-15(3)28(36)37)31-26(34)22-13-19-16-8-6-7-11-20(16)30-23(19)24-17-9-4-5-10-18(17)27(35)32(22)24/h4-11,14-15,21-22,24,30H,12-13H2,1-3H3,(H,29,33)(H,31,34)(H,36,37)/t15-,21+,22+,24+/m1/s1
• InChIKey: RZKVDWKVDCRWKM-XBZMYCLCSA-N
• XLogP: 2.76
• TPSA: 131.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid (CID 40825352) is (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid?

The InChIKey is RZKVDWKVDCRWKM-XBZMYCLCSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-14(2)12-21(25(33)29-15(3)28(36)37)31-26(34)22-13-19-16-8-6-7-11-20(16)30-23(19)24-17-9-4-5-10-18(17)27(35)32(22)24/h4-11,14-15,21-22,24,30H,12-13H2,1-3H3,(H,29,33)(H,31,34)(H,36,37)/t15-,21+,22+,24+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 502.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 40825352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).