(2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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

C101H102ClF4N14O21S+ — CID 170354102

About (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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

(2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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 170354102) has the molecular formula C101H102ClF4N14O21S+ and a molecular weight of 1991.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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: (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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: 170354102
• Molecular Formula: C101H102ClF4N14O21S+
• Molecular Weight: 1991.52 g/mol
• Exact Mass: 1989.67
• IUPAC Name: (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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: C#CCOCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCN(CCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1C[N+]1(C)CCN(CCOc2ccc(-c3c(-c4ccc(F)cc4)sc4ncnc(O[C@H](Cc5ccccc5OCc5ccnc(-c6ccccc6OC)n5)C(=O)OC(=O)C(F)(F)F)c34)c(C)c2Cl)CC1
• InChI: InChI=1S/C101H101ClF4N14O21S/c1-7-50-133-57-66-54-68(114-91(122)79(23-16-40-109-97(107)126)115-92(123)88(61(2)3)116-99(128)135-52-46-118(47-53-136-100(129)139-71-34-32-70(33-35-71)119(130)131)84(121)39-42-110-98(127)138-59-78-75-20-11-9-18-73(75)74-19-10-12-21-76(74)78)31-28-65(66)56-120(5)48-43-117(44-49-120)45-51-134-82-37-36-72(62(4)87(82)102)85-86-93(111-60-112-94(86)142-89(85)63-26-29-67(103)30-27-63)140-83(95(124)141-96(125)101(104,105)106)55-64-17-8-14-24-80(64)137-58-69-38-41-108-90(113-69)77-22-13-15-25-81(77)132-6/h1,8-15,17-22,24-38,41,54,60-61,78-79,83,88H,16,23,39-40,42-53,55-59H2,2-6H3,(H6-,107,109,110,114,115,116,122,123,126,127,128)/p+1/t79-,83+,88-/m0/s1
• InChIKey: FELRYNBYESSBBB-NFVJKAOWSA-O
• XLogP: 14.79
• TPSA: 433.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.52
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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 (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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 170354102) is (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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 (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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 (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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 C#CCOCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCN(CCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1C[N+]1(C)CCN(CCOc2ccc(-c3c(-c4ccc(F)cc4)sc4ncnc(O[C@H](Cc5ccccc5OCc5ccnc(-c6ccccc6OC)n5)C(=O)OC(=O)C(F)(F)F)c34)c(C)c2Cl)CC1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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 FELRYNBYESSBBB-NFVJKAOWSA-O. The full InChI is InChI=1S/C101H101ClF4N14O21S/c1-7-50-133-57-66-54-68(114-91(122)79(23-16-40-109-97(107)126)115-92(123)88(61(2)3)116-99(128)135-52-46-118(47-53-136-100(129)139-71-34-32-70(33-35-71)119(130)131)84(121)39-42-110-98(127)138-59-78-75-20-11-9-18-73(75)74-19-10-12-21-76(74)78)31-28-65(66)56-120(5)48-43-117(44-49-120)45-51-134-82-37-36-72(62(4)87(82)102)85-86-93(111-60-112-94(86)142-89(85)63-26-29-67(103)30-27-63)140-83(95(124)141-96(125)101(104,105)106)55-64-17-8-14-24-80(64)137-58-69-38-41-108-90(113-69)77-22-13-15-25-81(77)132-6/h1,8-15,17-22,24-38,41,54,60-61,78-79,83,88H,16,23,39-40,42-53,55-59H2,2-6H3,(H6-,107,109,110,114,115,116,122,123,126,127,128)/p+1/t79-,83+,88-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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?

(2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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 1991.52 g/mol, XLogP of 14.79, 44 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]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 170354102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).