(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C36H49N7O11S — CID 159619340

IUPAC(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)CCC(=O)[C@H](N)CC2=C(Cc3cc(OC)ccc32)SC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C36H49N7O11S/c1-4-17(2)32-34(50)39-14-31(48)40-25(33(49)41-24(13-29(38)46)35(51)43-15-19(44)11-26(43)36(52)53)16-55-28-10-18-9-20(54-3)5-6-21(18)22(28)12-23(37)27(45)7-8-30(47)42-32/h5-6,9,17,19,23-26,32,44H,4,7-8,10-16,37H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,52,53)/t17-,19+,23+,24-,25+,26-,32-/m0/s1
InChIKeyXBJOVTMXRBBEEL-QGMWDEQBSA-N
MW787.89 g/mol
LogP-1.69
Rot. Bonds9

About (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 159619340) has the molecular formula C36H49N7O11S and a molecular weight of 787.89 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID159619340
Molecular FormulaC36H49N7O11S
Molecular Weight787.89 g/mol
Exact Mass787.32
IUPAC Name(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)CCC(=O)[C@H](N)CC2=C(Cc3cc(OC)ccc32)SC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C36H49N7O11S/c1-4-17(2)32-34(50)39-14-31(48)40-25(33(49)41-24(13-29(38)46)35(51)43-15-19(44)11-26(43)36(52)53)16-55-28-10-18-9-20(54-3)5-6-21(18)22(28)12-23(37)27(45)7-8-30(47)42-32/h5-6,9,17,19,23-26,32,44H,4,7-8,10-16,37H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,52,53)/t17-,19+,23+,24-,25+,26-,32-/m0/s1
InChIKeyXBJOVTMXRBBEEL-QGMWDEQBSA-N
XLogP-1.69
TPSA289.65 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 5-1.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 159619340) is (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)CCC(=O)[C@H](N)CC2=C(Cc3cc(OC)ccc32)SC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O.
What is the InChIKey of (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XBJOVTMXRBBEEL-QGMWDEQBSA-N. The full InChI is InChI=1S/C36H49N7O11S/c1-4-17(2)32-34(50)39-14-31(48)40-25(33(49)41-24(13-29(38)46)35(51)43-15-19(44)11-26(43)36(52)53)16-55-28-10-18-9-20(54-3)5-6-21(18)22(28)12-23(37)27(45)7-8-30(47)42-32/h5-6,9,17,19,23-26,32,44H,4,7-8,10-16,37H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,52,53)/t17-,19+,23+,24-,25+,26-,32-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 787.89 g/mol, XLogP of -1.69, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-amino-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159619340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).