(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C70H79ClFN11O13S2 — CID 162768335

About (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 162768335) has the molecular formula C70H79ClFN11O13S2 and a molecular weight of 1401.05 g/mol. Its IUPAC name is (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 162768335
• Molecular Formula: C70H79ClFN11O13S2
• Molecular Weight: 1401.05 g/mol
• Exact Mass: 1399.50
• IUPAC Name: (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: CC[C@](C)(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(C)CCN(CCOc3ccc(-c4c(-c5ccc(F)cc5)sc5ncnc(O[C@H](Cc6ccccc6OCc6ccnc(-c7ccccc7OC)n6)C(=O)[O-])c45)c(C)c3Cl)CC2)c(S(=O)(=O)O)c1)C(=O)C(N)C(C)C
• InChI: InChI=1S/C70H79ClFN11O13S2/c1-8-70(5,62(84)60(73)41(2)3)68(88)81-51(16-13-28-76-69(74)89)64(85)80-47-24-21-45(56(37-47)98(90,91)92)38-83(6)33-30-82(31-34-83)32-35-94-54-26-25-49(42(4)59(54)71)57-58-65(77-40-78-66(58)97-61(57)43-19-22-46(72)23-20-43)96-55(67(86)87)36-44-14-9-11-17-52(44)95-39-48-27-29-75-63(79-48)50-15-10-12-18-53(50)93-7/h9-12,14-15,17-27,29,37,40-41,51,55,60H,8,13,16,28,30-36,38-39,73H2,1-7H3,(H6-,74,76,80,81,85,86,87,88,89,90,91,92)/t51-,55+,60?,70-/m0/s1
• InChIKey: XZTPVXFIRWAVHY-GZVOBMEYSA-N
• XLogP: 8.34
• TPSA: 342.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1401.05
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 162768335) is (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is CC[C@](C)(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(C)CCN(CCOc3ccc(-c4c(-c5ccc(F)cc5)sc5ncnc(O[C@H](Cc6ccccc6OCc6ccnc(-c7ccccc7OC)n6)C(=O)[O-])c45)c(C)c3Cl)CC2)c(S(=O)(=O)O)c1)C(=O)C(N)C(C)C.

What is the InChIKey of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is XZTPVXFIRWAVHY-GZVOBMEYSA-N. The full InChI is InChI=1S/C70H79ClFN11O13S2/c1-8-70(5,62(84)60(73)41(2)3)68(88)81-51(16-13-28-76-69(74)89)64(85)80-47-24-21-45(56(37-47)98(90,91)92)38-83(6)33-30-82(31-34-83)32-35-94-54-26-25-49(42(4)59(54)71)57-58-65(77-40-78-66(58)97-61(57)43-19-22-46(72)23-20-43)96-55(67(86)87)36-44-14-9-11-17-52(44)95-39-48-27-29-75-63(79-48)50-15-10-12-18-53(50)93-7/h9-12,14-15,17-27,29,37,40-41,51,55,60H,8,13,16,28,30-36,38-39,73H2,1-7H3,(H6-,74,76,80,81,85,86,87,88,89,90,91,92)/t51-,55+,60?,70-/m0/s1.

What are the key properties of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1401.05 g/mol, XLogP of 8.34, 31 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-4-amino-2-ethyl-2,5-dimethyl-3-oxohexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 162768335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).