(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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

C24H34FN9O7 — CID 170211098

IUPAC(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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
SMILESC[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1nn[nH]n1)C(=O)N[C@@](C)(Cc1ccccc1F)C(=O)N[C@H](C=O)[C@@H](C)O
InChIInChI=1S/C24H34FN9O7/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/h4-7,11-13,16-17,20,36-37H,8-10,26H2,1-3H3,(H,27,39)(H,28,41)(H,29,38)(H,30,40)(H,31,32,33,34)/t12-,13-,16+,17-,20+,24+/m1/s1
InChIKeyQRLXPIDLHGVMGZ-UGGQFNJGSA-N
MW579.59 g/mol
LogP-3.63
Rot. Bonds15

About (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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-(2H-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 170211098) has the molecular formula C24H34FN9O7 and a molecular weight of 579.59 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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-(2H-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 CID170211098
Molecular FormulaC24H34FN9O7
Molecular Weight579.59 g/mol
Exact Mass579.26
IUPAC Name(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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
SMILESC[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1nn[nH]n1)C(=O)N[C@@](C)(Cc1ccccc1F)C(=O)N[C@H](C=O)[C@@H](C)O
InChIInChI=1S/C24H34FN9O7/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/h4-7,11-13,16-17,20,36-37H,8-10,26H2,1-3H3,(H,27,39)(H,28,41)(H,29,38)(H,30,40)(H,31,32,33,34)/t12-,13-,16+,17-,20+,24+/m1/s1
InChIKeyQRLXPIDLHGVMGZ-UGGQFNJGSA-N
XLogP-3.63
TPSA254.41 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 5-3.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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-(2H-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 170211098) is (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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-(2H-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-(2H-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)Cc1nn[nH]n1)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-(2H-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 QRLXPIDLHGVMGZ-UGGQFNJGSA-N. The full InChI is InChI=1S/C24H34FN9O7/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/h4-7,11-13,16-17,20,36-37H,8-10,26H2,1-3H3,(H,27,39)(H,28,41)(H,29,38)(H,30,40)(H,31,32,33,34)/t12-,13-,16+,17-,20+,24+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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-(2H-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 579.59 g/mol, XLogP of -3.63, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-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 170211098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).