(2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

C41H68N6O10SSi2 — CID 11850078

IUPAC(2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O
InChIInChI=1S/C41H68N6O10SSi2/c1-26(2)32(43)35(49)45-29(22-28-18-15-14-16-19-28)34(48)44-20-17-21-46-36(50)27(3)23-47(38(46)51)37-33(56-60(12,13)40(7,8)9)41(30(42)25-58(52,53)57-41)31(55-37)24-54-59(10,11)39(4,5)6/h14-16,18-19,23,25-26,29,31-33,37H,17,20-22,24,42-43H2,1-13H3,(H,44,48)(H,45,49)/t29-,31+,32-,33-,37+,41+/m0/s1
InChIKeyQSADWJWURFKDEV-VHAQHOKSSA-N
MW893.27 g/mol
LogP3.74
Rot. Bonds16

About (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide (PubChem CID 11850078) has the molecular formula C41H68N6O10SSi2 and a molecular weight of 893.27 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
PubChem CID11850078
Molecular FormulaC41H68N6O10SSi2
Molecular Weight893.27 g/mol
Exact Mass892.43
IUPAC Name(2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O
InChIInChI=1S/C41H68N6O10SSi2/c1-26(2)32(43)35(49)45-29(22-28-18-15-14-16-19-28)34(48)44-20-17-21-46-36(50)27(3)23-47(38(46)51)37-33(56-60(12,13)40(7,8)9)41(30(42)25-58(52,53)57-41)31(55-37)24-54-59(10,11)39(4,5)6/h14-16,18-19,23,25-26,29,31-33,37H,17,20-22,24,42-43H2,1-13H3,(H,44,48)(H,45,49)/t29-,31+,32-,33-,37+,41+/m0/s1
InChIKeyQSADWJWURFKDEV-VHAQHOKSSA-N
XLogP3.74
TPSA225.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.27
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 137326877
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(9-bromononyl)-5-methylpyrimidine-2,4-dione
CID 10033263
(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine
CID 137324412
1-[(6R,8R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137326433
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10454009
(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175727770
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide (CID 11850078) is (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide is Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
The InChIKey is QSADWJWURFKDEV-VHAQHOKSSA-N. The full InChI is InChI=1S/C41H68N6O10SSi2/c1-26(2)32(43)35(49)45-29(22-28-18-15-14-16-19-28)34(48)44-20-17-21-46-36(50)27(3)23-47(38(46)51)37-33(56-60(12,13)40(7,8)9)41(30(42)25-58(52,53)57-41)31(55-37)24-54-59(10,11)39(4,5)6/h14-16,18-19,23,25-26,29,31-33,37H,17,20-22,24,42-43H2,1-13H3,(H,44,48)(H,45,49)/t29-,31+,32-,33-,37+,41+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide has a molecular weight of 893.27 g/mol, XLogP of 3.74, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 11850078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).