[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]-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C56H69ClN9O13PS — CID 166754430

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]-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]-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 166754430) has the molecular formula C56H69ClN9O13PS and a molecular weight of 1174.71 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]-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]-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 166754430
• Molecular Formula: C56H69ClN9O13PS
• Molecular Weight: 1174.71 g/mol
• Exact Mass: 1173.42
• 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]-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: 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](C)NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)c2Cl)C(C)(C)C)cc1
• InChI: InChI=1S/C56H69ClN9O13PS/c1-30(33-15-17-35(18-16-33)48-31(2)59-29-81-48)60-52(72)43-26-39(67)27-66(43)54(74)49(56(4,5)6)64-46(69)14-8-11-34-10-7-13-44(47(34)57)79-28-38(20-22-45(58)68)62-51(71)42-12-9-23-65(42)53(73)32(3)61-50(70)41-25-37-24-36(19-21-40(37)63-41)55(75)80(76,77)78/h7,10,13,15-19,21,24-25,29-30,32,38-39,42-43,49,63,67H,8-9,11-12,14,20,22-23,26-28H2,1-6H3,(H2,58,68)(H,60,72)(H,61,70)(H,62,71)(H,64,69)(H2,76,77,78)/t30-,32-,38-,39+,42-,43-,49+/m0/s1
• InChIKey: ZXCPGYDANNTFRY-WKRZRHKTSA-N
• XLogP: 5.20
• TPSA: 332.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1174.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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]-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]-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 166754430) 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]-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]-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]-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](C)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]-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is ZXCPGYDANNTFRY-WKRZRHKTSA-N. The full InChI is InChI=1S/C56H69ClN9O13PS/c1-30(33-15-17-35(18-16-33)48-31(2)59-29-81-48)60-52(72)43-26-39(67)27-66(43)54(74)49(56(4,5)6)64-46(69)14-8-11-34-10-7-13-44(47(34)57)79-28-38(20-22-45(58)68)62-51(71)42-12-9-23-65(42)53(73)32(3)61-50(70)41-25-37-24-36(19-21-40(37)63-41)55(75)80(76,77)78/h7,10,13,15-19,21,24-25,29-30,32,38-39,42-43,49,63,67H,8-9,11-12,14,20,22-23,26-28H2,1-6H3,(H2,58,68)(H,60,72)(H,61,70)(H,62,71)(H,64,69)(H2,76,77,78)/t30-,32-,38-,39+,42-,43-,49+/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]-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]-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1174.71 g/mol, XLogP of 5.20, 23 rotatable bonds, 9 hydrogen bond donors, and 13 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]-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 166754430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).