[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C59H71ClN11O13PS — CID 166754449

IUPAC[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)c2Cl)C(C)(C)C)cc1
InChIInChI=1S/C59H71ClN11O13PS/c1-32(34-14-16-36(17-15-34)51-33(2)64-31-86-51)65-55(77)46-26-41(72)28-71(46)57(79)52(59(3,4)5)69-49(74)13-7-10-35-9-6-12-47(50(35)60)84-29-39(19-21-48(61)73)66-54(76)45-11-8-22-70(45)56(78)44(25-40-27-62-30-63-40)68-53(75)43-24-38-23-37(18-20-42(38)67-43)58(80)85(81,82)83/h6,9,12,14-18,20,23-24,27,30-32,39,41,44-46,52,67,72H,7-8,10-11,13,19,21-22,25-26,28-29H2,1-5H3,(H2,61,73)(H,62,63)(H,65,77)(H,66,76)(H,68,75)(H,69,74)(H2,81,82,83)/t32-,39-,41+,44-,45-,46-,52+/m0/s1
InChIKeyNXGQUMOVKMWNHI-XEDKWAANSA-N
MW1240.77 g/mol
LogP5.15
Rot. Bonds25

About [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 166754449) has the molecular formula C59H71ClN11O13PS and a molecular weight of 1240.77 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
PubChem CID166754449
Molecular FormulaC59H71ClN11O13PS
Molecular Weight1240.77 g/mol
Exact Mass1239.44
IUPAC Name[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)c2Cl)C(C)(C)C)cc1
InChIInChI=1S/C59H71ClN11O13PS/c1-32(34-14-16-36(17-15-34)51-33(2)64-31-86-51)65-55(77)46-26-41(72)28-71(46)57(79)52(59(3,4)5)69-49(74)13-7-10-35-9-6-12-47(50(35)60)84-29-39(19-21-48(61)73)66-54(76)45-11-8-22-70(45)56(78)44(25-40-27-62-30-63-40)68-53(75)43-24-38-23-37(18-20-42(38)67-43)58(80)85(81,82)83/h6,9,12,14-18,20,23-24,27,30-32,39,41,44-46,52,67,72H,7-8,10-11,13,19,21-22,25-26,28-29H2,1-5H3,(H2,61,73)(H,62,63)(H,65,77)(H,66,76)(H,68,75)(H,69,74)(H2,81,82,83)/t32-,39-,41+,44-,45-,46-,52+/m0/s1
InChIKeyNXGQUMOVKMWNHI-XEDKWAANSA-N
XLogP5.15
TPSA361.53 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001240.77
LogP ≤ 55.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The IUPAC name of [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 166754449) is [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.
What is the SMILES notation for [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The canonical SMILES for [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)c2Cl)C(C)(C)C)cc1.
What is the InChIKey of [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The InChIKey is NXGQUMOVKMWNHI-XEDKWAANSA-N. The full InChI is InChI=1S/C59H71ClN11O13PS/c1-32(34-14-16-36(17-15-34)51-33(2)64-31-86-51)65-55(77)46-26-41(72)28-71(46)57(79)52(59(3,4)5)69-49(74)13-7-10-35-9-6-12-47(50(35)60)84-29-39(19-21-48(61)73)66-54(76)45-11-8-22-70(45)56(78)44(25-40-27-62-30-63-40)68-53(75)43-24-38-23-37(18-20-42(38)67-43)58(80)85(81,82)83/h6,9,12,14-18,20,23-24,27,30-32,39,41,44-46,52,67,72H,7-8,10-11,13,19,21-22,25-26,28-29H2,1-5H3,(H2,61,73)(H,62,63)(H,65,77)(H,66,76)(H,68,75)(H,69,74)(H2,81,82,83)/t32-,39-,41+,44-,45-,46-,52+/m0/s1.
What are the key properties of [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1240.77 g/mol, XLogP of 5.15, 25 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 166754449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).