prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate

C56H63N3O9S — CID 87239603

IUPACprop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
SMILESC=CCOC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C56H63N3O9S/c1-7-33-66-50(62)34-48(60)51(37(2)3)59-53(64)47(36-69-56(38-21-11-8-12-22-38,39-23-13-9-14-24-39)40-25-15-10-16-26-40)57-52(63)46(31-32-49(61)68-55(4,5)6)58-54(65)67-35-45-43-29-19-17-27-41(43)42-28-18-20-30-44(42)45/h7-30,37,45-48,51,60H,1,31-36H2,2-6H3,(H,57,63)(H,58,65)(H,59,64)/t46-,47-,48+,51-/m1/s1
InChIKeyOJWXMPSIQZHDBA-OOZLFEFVSA-N
MW954.20 g/mol
LogP8.85
Rot. Bonds22

About prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate

prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate (PubChem CID 87239603) has the molecular formula C56H63N3O9S and a molecular weight of 954.20 g/mol. Its IUPAC name is prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
PubChem CID87239603
Molecular FormulaC56H63N3O9S
Molecular Weight954.20 g/mol
Exact Mass953.43
IUPAC Nameprop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
SMILESC=CCOC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C56H63N3O9S/c1-7-33-66-50(62)34-48(60)51(37(2)3)59-53(64)47(36-69-56(38-21-11-8-12-22-38,39-23-13-9-14-24-39)40-25-15-10-16-26-40)57-52(63)46(31-32-49(61)68-55(4,5)6)58-54(65)67-35-45-43-29-19-17-27-41(43)42-28-18-20-30-44(42)45/h7-30,37,45-48,51,60H,1,31-36H2,2-6H3,(H,57,63)(H,58,65)(H,59,64)/t46-,47-,48+,51-/m1/s1
InChIKeyOJWXMPSIQZHDBA-OOZLFEFVSA-N
XLogP8.85
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.20
LogP ≤ 58.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
(2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 99692460
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 59247920
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate
CID 162144693
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
CID 167540455
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175959633

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The IUPAC name of prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate (CID 87239603) is prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The canonical SMILES for prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate is C=CCOC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The InChIKey is OJWXMPSIQZHDBA-OOZLFEFVSA-N. The full InChI is InChI=1S/C56H63N3O9S/c1-7-33-66-50(62)34-48(60)51(37(2)3)59-53(64)47(36-69-56(38-21-11-8-12-22-38,39-23-13-9-14-24-39)40-25-15-10-16-26-40)57-52(63)46(31-32-49(61)68-55(4,5)6)58-54(65)67-35-45-43-29-19-17-27-41(43)42-28-18-20-30-44(42)45/h7-30,37,45-48,51,60H,1,31-36H2,2-6H3,(H,57,63)(H,58,65)(H,59,64)/t46-,47-,48+,51-/m1/s1.
What are the key properties of prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate has a molecular weight of 954.20 g/mol, XLogP of 8.85, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 87239603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).