(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide

C24H36FN9O7 — CID 170211099

About (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide

(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide (PubChem CID 170211099) has the molecular formula C24H36FN9O7 and a molecular weight of 581.61 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide
• PubChem CID: 170211099
• Molecular Formula: C24H36FN9O7
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.27
• IUPAC Name: (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide
• SMILES: C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](N)CC1=NNNN1)C(=O)N[C@@](C)(Cc1ccccc1F)C(=O)N[C@H](C=O)[C@@H](C)O
• InChI: InChI=1S/C24H36FN9O7/c1-12(36)17(11-35)28-23(41)24(3,9-14-6-4-5-7-15(14)25)30-22(40)20(13(2)37)29-19(38)10-27-21(39)16(26)8-18-31-33-34-32-18/h4-7,11-13,16-17,20,33-34,36-37H,8-10,26H2,1-3H3,(H,27,39)(H,28,41)(H,29,38)(H,30,40)(H,31,32)/t12-,13-,16+,17-,20+,24+/m1/s1
• InChIKey: JGLMNBFMZDYUEZ-UGGQFNJGSA-N
• XLogP: -4.07
• TPSA: 248.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	-4.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide?

The IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide (CID 170211099) is (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide.

What is the SMILES notation for (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide?

The canonical SMILES for (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide is C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](N)CC1=NNNN1)C(=O)N[C@@](C)(Cc1ccccc1F)C(=O)N[C@H](C=O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide?

The InChIKey is JGLMNBFMZDYUEZ-UGGQFNJGSA-N. The full InChI is InChI=1S/C24H36FN9O7/c1-12(36)17(11-35)28-23(41)24(3,9-14-6-4-5-7-15(14)25)30-22(40)20(13(2)37)29-19(38)10-27-21(39)16(26)8-18-31-33-34-32-18/h4-7,11-13,16-17,20,33-34,36-37H,8-10,26H2,1-3H3,(H,27,39)(H,28,41)(H,29,38)(H,30,40)(H,31,32)/t12-,13-,16+,17-,20+,24+/m1/s1.

What are the key properties of (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide?

(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide has a molecular weight of 581.61 g/mol, XLogP of -4.07, 15 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 170211099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).