(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C36H40N6O9S — CID 175762700

IUPAC(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C36H40N6O9S/c37-30(43)15-14-26(32(45)40-28(17-31(38)44)34(47)41-29(19-52)35(48)49)39-33(46)27(16-20-8-2-1-3-9-20)42-36(50)51-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,25-29,52H,14-19H2,(H2,37,43)(H2,38,44)(H,39,46)(H,40,45)(H,41,47)(H,42,50)(H,48,49)/t26-,27-,28-,29-/m0/s1
InChIKeyRIFQXNWFODGMQC-DZUOILHNSA-N
MW732.82 g/mol
LogP0.75
Rot. Bonds18

About (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175762700) has the molecular formula C36H40N6O9S and a molecular weight of 732.82 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID175762700
Molecular FormulaC36H40N6O9S
Molecular Weight732.82 g/mol
Exact Mass732.26
IUPAC Name(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C36H40N6O9S/c37-30(43)15-14-26(32(45)40-28(17-31(38)44)34(47)41-29(19-52)35(48)49)39-33(46)27(16-20-8-2-1-3-9-20)42-36(50)51-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,25-29,52H,14-19H2,(H2,37,43)(H2,38,44)(H,39,46)(H,40,45)(H,41,47)(H,42,50)(H,48,49)/t26-,27-,28-,29-/m0/s1
InChIKeyRIFQXNWFODGMQC-DZUOILHNSA-N
XLogP0.75
TPSA249.11 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.82
LogP ≤ 50.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 175757701
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18477829
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175785725
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22657369
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237861
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482019
4-amino-5-[[1-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697826

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 175762700) is (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is RIFQXNWFODGMQC-DZUOILHNSA-N. The full InChI is InChI=1S/C36H40N6O9S/c37-30(43)15-14-26(32(45)40-28(17-31(38)44)34(47)41-29(19-52)35(48)49)39-33(46)27(16-20-8-2-1-3-9-20)42-36(50)51-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,25-29,52H,14-19H2,(H2,37,43)(H2,38,44)(H,39,46)(H,40,45)(H,41,47)(H,42,50)(H,48,49)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 732.82 g/mol, XLogP of 0.75, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175762700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).