(2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

C41H65N13O8 — CID 56671537

IUPAC(2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C41H65N13O8/c1-7-24(4)34(39(60)51-30(19-26-20-46-22-48-26)40(61)54-17-9-11-31(54)35(42)56)53-37(58)29(18-25-12-14-27(62-6)15-13-25)50-38(59)33(23(2)3)52-36(57)28(49-32(55)21-45-5)10-8-16-47-41(43)44/h12-15,20,22-24,28-31,33-34,45H,7-11,16-19,21H2,1-6H3,(H2,42,56)(H,46,48)(H,49,55)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H4,43,44,47)/t24-,28+,29+,30+,31-,33+,34+/m1/s1
InChIKeyIUPAPSLHUPAASY-IHHXXSSTSA-N
MW868.05 g/mol
LogP-1.92
Rot. Bonds25

About (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 56671537) has the molecular formula C41H65N13O8 and a molecular weight of 868.05 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID56671537
Molecular FormulaC41H65N13O8
Molecular Weight868.05 g/mol
Exact Mass867.51
IUPAC Name(2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C41H65N13O8/c1-7-24(4)34(39(60)51-30(19-26-20-46-22-48-26)40(61)54-17-9-11-31(54)35(42)56)53-37(58)29(18-25-12-14-27(62-6)15-13-25)50-38(59)33(23(2)3)52-36(57)28(49-32(55)21-45-5)10-8-16-47-41(43)44/h12-15,20,22-24,28-31,33-34,45H,7-11,16-19,21H2,1-6H3,(H2,42,56)(H,46,48)(H,49,55)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H4,43,44,47)/t24-,28+,29+,30+,31-,33+,34+/m1/s1
InChIKeyIUPAPSLHUPAASY-IHHXXSSTSA-N
XLogP-1.92
TPSA323.24 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.05
LogP ≤ 5-1.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (CID 56671537) is (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is IUPAPSLHUPAASY-IHHXXSSTSA-N. The full InChI is InChI=1S/C41H65N13O8/c1-7-24(4)34(39(60)51-30(19-26-20-46-22-48-26)40(61)54-17-9-11-31(54)35(42)56)53-37(58)29(18-25-12-14-27(62-6)15-13-25)50-38(59)33(23(2)3)52-36(57)28(49-32(55)21-45-5)10-8-16-47-41(43)44/h12-15,20,22-24,28-31,33-34,45H,7-11,16-19,21H2,1-6H3,(H2,42,56)(H,46,48)(H,49,55)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H4,43,44,47)/t24-,28+,29+,30+,31-,33+,34+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 868.05 g/mol, XLogP of -1.92, 25 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56671537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).