(2R,3S)-3-hydroxy-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]butanoic acid

C29H32N4O6 — CID 95372786

About (2R,3S)-3-hydroxy-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]butanoic acid

(2R,3S)-3-hydroxy-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]butanoic acid (PubChem CID 95372786) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-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]butanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-hydroxy-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]butanoic acid
• PubChem CID: 95372786
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: (2R,3S)-3-hydroxy-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]butanoic 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(=O)O)[C@H](C)O
• InChI: InChI=1S/C29H32N4O6/c1-14(2)12-21(26(35)32-23(15(3)34)29(38)39)31-27(36)22-13-19-16-8-6-7-11-20(16)30-24(19)25-17-9-4-5-10-18(17)28(37)33(22)25/h4-11,14-15,21-23,25,30,34H,12-13H2,1-3H3,(H,31,36)(H,32,35)(H,38,39)/t15-,21-,22-,23+,25-/m0/s1
• InChIKey: QVWRFGLEXKHDDK-XOLBSIGLSA-N
• XLogP: 2.12
• TPSA: 151.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-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]butanoic acid?

The IUPAC name of (2R,3S)-3-hydroxy-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]butanoic acid (CID 95372786) is (2R,3S)-3-hydroxy-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]butanoic acid.

What is the SMILES notation for (2R,3S)-3-hydroxy-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]butanoic acid?

The canonical SMILES for (2R,3S)-3-hydroxy-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]butanoic 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(=O)O)[C@H](C)O.

What is the InChIKey of (2R,3S)-3-hydroxy-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]butanoic acid?

The InChIKey is QVWRFGLEXKHDDK-XOLBSIGLSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-14(2)12-21(26(35)32-23(15(3)34)29(38)39)31-27(36)22-13-19-16-8-6-7-11-20(16)30-24(19)25-17-9-4-5-10-18(17)28(37)33(22)25/h4-11,14-15,21-23,25,30,34H,12-13H2,1-3H3,(H,31,36)(H,32,35)(H,38,39)/t15-,21-,22-,23+,25-/m0/s1.

What are the key properties of (2R,3S)-3-hydroxy-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]butanoic acid?

(2R,3S)-3-hydroxy-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]butanoic acid has a molecular weight of 532.60 g/mol, XLogP of 2.12, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-hydroxy-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]butanoic acid is sourced from PubChem (CID 95372786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).