2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C42H54ClN7O7S2 — CID 70866070

About 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 70866070) has the molecular formula C42H54ClN7O7S2 and a molecular weight of 868.52 g/mol. Its IUPAC name is 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 70866070
• Molecular Formula: C42H54ClN7O7S2
• Molecular Weight: 868.52 g/mol
• Exact Mass: 867.32
• IUPAC Name: 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(-c2c(N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2N)cc1
• InChI: InChI=1S/C42H54ClN7O7S2/c1-41(2,3)56-39(52)46-19-9-10-31(48-40(53)57-42(4,5)6)38(51)55-23-22-54-30-17-13-26(14-18-30)32-33(44)35(50-20-7-8-21-50)49-37(34(32)45)59-25-29-24-58-36(47-29)27-11-15-28(43)16-12-27/h11-18,24,31H,7-10,19-23,25,44-45H2,1-6H3,(H,46,52)(H,48,53)/t31-/m0/s1
• InChIKey: ZTQCOTZAJBCVSG-HKBQPEDESA-N
• XLogP: 8.70
• TPSA: 193.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.52
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 70866070) is 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(-c2c(N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2N)cc1.

What is the InChIKey of 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is ZTQCOTZAJBCVSG-HKBQPEDESA-N. The full InChI is InChI=1S/C42H54ClN7O7S2/c1-41(2,3)56-39(52)46-19-9-10-31(48-40(53)57-42(4,5)6)38(51)55-23-22-54-30-17-13-26(14-18-30)32-33(44)35(50-20-7-8-21-50)49-37(34(32)45)59-25-29-24-58-36(47-29)27-11-15-28(43)16-12-27/h11-18,24,31H,7-10,19-23,25,44-45H2,1-6H3,(H,46,52)(H,48,53)/t31-/m0/s1.

What are the key properties of 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 868.52 g/mol, XLogP of 8.70, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-diamino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 70866070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).