(2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide

C26H39N7O3 — CID 174309698

IUPAC(2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(/C=N/[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(/C(N)=C(C)/C=C\N)cc1)C(C)C)=NN
InChIInChI=1S/C26H39N7O3/c1-16(2)24(30-14-18(4)32-29)26(36)33-13-5-6-22(33)25(35)31-21(15-34)19-7-9-20(10-8-19)23(28)17(3)11-12-27/h7-12,14,16,21-22,24,34H,5-6,13,15,27-29H2,1-4H3,(H,31,35)/b12-11-,23-17-,30-14+,32-18?/t21-,22-,24-/m0/s1
InChIKeyWTNDDZHYUNYMRO-OKXJBCBOSA-N
MW497.64 g/mol
LogP1.42
Rot. Bonds10

About (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 174309698) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID174309698
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Name(2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(/C=N/[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(/C(N)=C(C)/C=C\N)cc1)C(C)C)=NN
InChIInChI=1S/C26H39N7O3/c1-16(2)24(30-14-18(4)32-29)26(36)33-13-5-6-22(33)25(35)31-21(15-34)19-7-9-20(10-8-19)23(28)17(3)11-12-27/h7-12,14,16,21-22,24,34H,5-6,13,15,27-29H2,1-4H3,(H,31,35)/b12-11-,23-17-,30-14+,32-18?/t21-,22-,24-/m0/s1
InChIKeyWTNDDZHYUNYMRO-OKXJBCBOSA-N
XLogP1.42
TPSA172.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170954618
(2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 174309778
(2S)-1-[(2S)-2-[[(2Z)-2-hydrazinylidenepropylidene]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 170954629
N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955910
1-(2-amino-3-methylbutanoyl)-N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170956229
(2S)-N-[(1R)-1-[4-(5-chloropyridazin-4-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955516
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170955749
ethane;2-[[(2Z)-2-hydrazinylidenepropylidene]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methanol;N-[1-(4-pyrazin-2-ylphenyl)ethyl]formamide
CID 170955792
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598
(2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170955144
(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 174309838
(2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 89273430

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 174309698) is (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(/C=N/[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(/C(N)=C(C)/C=C\N)cc1)C(C)C)=NN.
What is the InChIKey of (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WTNDDZHYUNYMRO-OKXJBCBOSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-16(2)24(30-14-18(4)32-29)26(36)33-13-5-6-22(33)25(35)31-21(15-34)19-7-9-20(10-8-19)23(28)17(3)11-12-27/h7-12,14,16,21-22,24,34H,5-6,13,15,27-29H2,1-4H3,(H,31,35)/b12-11-,23-17-,30-14+,32-18?/t21-,22-,24-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 1.42, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174309698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).