cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate

C116H149N21O17 — CID 159207022

IUPACcyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(/C=C/C[C@H](NC)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(CC(O)C[C@H](N)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(CC(O)C[C@H](NC)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C39H51N7O6.C39H49N7O5.C38H49N7O6/c1-5-32-37(49)45(3)33-23-41-39(44-35(33)46(32)27-10-6-7-11-27)43-30-19-16-25(21-34(30)51-4)36(48)42-26-17-14-24(15-18-26)20-28(47)22-31(40-2)38(50)52-29-12-8-9-13-29;1-5-32-37(48)45(3)33-24-41-39(44-35(33)46(32)28-12-6-7-13-28)43-30-22-19-26(23-34(30)50-4)36(47)42-27-20-17-25(18-21-27)11-10-16-31(40-2)38(49)51-29-14-8-9-15-29;1-4-31-36(48)44(2)32-22-40-38(43-34(32)45(31)26-9-5-6-10-26)42-30-18-15-24(20-33(30)50-3)35(47)41-25-16-13-23(14-17-25)19-27(46)21-29(39)37(49)51-28-11-7-8-12-28/h14-19,21,23,27-29,31-32,40,47H,5-13,20,22H2,1-4H3,(H,42,48)(H,41,43,44);10-11,17-24,28-29,31-32,40H,5-9,12-16H2,1-4H3,(H,42,47)(H,41,43,44);13-18,20,22,26-29,31,46H,4-12,19,21,39H2,1-3H3,(H,41,47)(H,40,42,43)/b;11-10+;/t28?,31-,32+;31-,32+;27?,29-,31+/m000/s1
InChIKeyKPZYLEOFTVKXGT-JGBALVBOSA-N
MW2109.60 g/mol
LogP16.91
Rot. Bonds40

About cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate

cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate (PubChem CID 159207022) has the molecular formula C116H149N21O17 and a molecular weight of 2109.60 g/mol. Its IUPAC name is cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate
PubChem CID159207022
Molecular FormulaC116H149N21O17
Molecular Weight2109.60 g/mol
Exact Mass2108.14
IUPAC Namecyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(/C=C/C[C@H](NC)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(CC(O)C[C@H](N)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(CC(O)C[C@H](NC)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C39H51N7O6.C39H49N7O5.C38H49N7O6/c1-5-32-37(49)45(3)33-23-41-39(44-35(33)46(32)27-10-6-7-11-27)43-30-19-16-25(21-34(30)51-4)36(48)42-26-17-14-24(15-18-26)20-28(47)22-31(40-2)38(50)52-29-12-8-9-13-29;1-5-32-37(48)45(3)33-24-41-39(44-35(33)46(32)28-12-6-7-13-28)43-30-22-19-26(23-34(30)50-4)36(47)42-27-20-17-25(18-21-27)11-10-16-31(40-2)38(49)51-29-14-8-9-15-29;1-4-31-36(48)44(2)32-22-40-38(43-34(32)45(31)26-9-5-6-10-26)42-30-18-15-24(20-33(30)50-3)35(47)41-25-16-13-23(14-17-25)19-27(46)21-29(39)37(49)51-28-11-7-8-12-28/h14-19,21,23,27-29,31-32,40,47H,5-13,20,22H2,1-4H3,(H,42,48)(H,41,43,44);10-11,17-24,28-29,31-32,40H,5-9,12-16H2,1-4H3,(H,42,47)(H,41,43,44);13-18,20,22,26-29,31,46H,4-12,19,21,39H2,1-3H3,(H,41,47)(H,40,42,43)/b;11-10+;/t28?,31-,32+;31-,32+;27?,29-,31+/m000/s1
InChIKeyKPZYLEOFTVKXGT-JGBALVBOSA-N
XLogP16.91
TPSA468.51 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002109.60
LogP ≤ 516.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate?
The IUPAC name of cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate (CID 159207022) is cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate.
What is the SMILES notation for cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate?
The canonical SMILES for cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(/C=C/C[C@H](NC)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(CC(O)C[C@H](N)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(CC(O)C[C@H](NC)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate?
The InChIKey is KPZYLEOFTVKXGT-JGBALVBOSA-N. The full InChI is InChI=1S/C39H51N7O6.C39H49N7O5.C38H49N7O6/c1-5-32-37(49)45(3)33-23-41-39(44-35(33)46(32)27-10-6-7-11-27)43-30-19-16-25(21-34(30)51-4)36(48)42-26-17-14-24(15-18-26)20-28(47)22-31(40-2)38(50)52-29-12-8-9-13-29;1-5-32-37(48)45(3)33-24-41-39(44-35(33)46(32)28-12-6-7-13-28)43-30-22-19-26(23-34(30)50-4)36(47)42-27-20-17-25(18-21-27)11-10-16-31(40-2)38(49)51-29-14-8-9-15-29;1-4-31-36(48)44(2)32-22-40-38(43-34(32)45(31)26-9-5-6-10-26)42-30-18-15-24(20-33(30)50-3)35(47)41-25-16-13-23(14-17-25)19-27(46)21-29(39)37(49)51-28-11-7-8-12-28/h14-19,21,23,27-29,31-32,40,47H,5-13,20,22H2,1-4H3,(H,42,48)(H,41,43,44);10-11,17-24,28-29,31-32,40H,5-9,12-16H2,1-4H3,(H,42,47)(H,41,43,44);13-18,20,22,26-29,31,46H,4-12,19,21,39H2,1-3H3,(H,41,47)(H,40,42,43)/b;11-10+;/t28?,31-,32+;31-,32+;27?,29-,31+/m000/s1.
What are the key properties of cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate?
cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate has a molecular weight of 2109.60 g/mol, XLogP of 16.91, 40 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate is sourced from PubChem (CID 159207022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).