(2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide

C51H62N8O8S — CID 155707403

About (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide

(2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide (PubChem CID 155707403) has the molecular formula C51H62N8O8S and a molecular weight of 947.17 g/mol. Its IUPAC name is (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide
• PubChem CID: 155707403
• Molecular Formula: C51H62N8O8S
• Molecular Weight: 947.17 g/mol
• Exact Mass: 946.44
• IUPAC Name: (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)CCC5)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H62N8O8S/c1-30-45(68-29-55-30)35-20-18-33(19-21-35)27-54-48(65)39-25-37(60)28-58(39)50(67)46(51(2,3)4)57-42(62)12-5-8-31-14-16-32(17-15-31)26-53-47(64)38(22-23-41(52)61)56-49(66)40-24-36-11-6-9-34-10-7-13-43(63)59(40)44(34)36/h6,9,11,14-21,29,37-40,46,60H,5,7-8,10,12-13,22-28H2,1-4H3,(H2,52,61)(H,53,64)(H,54,65)(H,56,66)(H,57,62)/t37-,38+,39+,40+,46-/m1/s1
• InChIKey: HKDUBDAMEJNGNL-PBEXOSEQSA-N
• XLogP: 3.91
• TPSA: 233.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.17
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide (CID 155707403) is (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)CCC5)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide?

The InChIKey is HKDUBDAMEJNGNL-PBEXOSEQSA-N. The full InChI is InChI=1S/C51H62N8O8S/c1-30-45(68-29-55-30)35-20-18-33(19-21-35)27-54-48(65)39-25-37(60)28-58(39)50(67)46(51(2,3)4)57-42(62)12-5-8-31-14-16-32(17-15-31)26-53-47(64)38(22-23-41(52)61)56-49(66)40-24-36-11-6-9-34-10-7-13-43(63)59(40)44(34)36/h6,9,11,14-21,29,37-40,46,60H,5,7-8,10,12-13,22-28H2,1-4H3,(H2,52,61)(H,53,64)(H,54,65)(H,56,66)(H,57,62)/t37-,38+,39+,40+,46-/m1/s1.

What are the key properties of (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide?

(2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide has a molecular weight of 947.17 g/mol, XLogP of 3.91, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[4-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenyl]methyl]-2-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 155707403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).