(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide

C23H29N5O2 — CID 146757301

IUPAC(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccc(C)cc3)CN2)cc1
InChIInChI=1S/C23H29N5O2/c1-14-3-7-17(8-4-14)19-11-20(26-13-19)23(30)28-15(2)22(29)27-12-16-5-9-18(10-6-16)21(24)25/h3-10,15,19-20,26H,11-13H2,1-2H3,(H3,24,25)(H,27,29)(H,28,30)/t15-,19+,20+/m0/s1
InChIKeyROQIDAWMNFRQDS-CWFSZBLJSA-N
MW407.52 g/mol
LogP1.55
Rot. Bonds7

About (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide

(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 146757301) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID146757301
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccc(C)cc3)CN2)cc1
InChIInChI=1S/C23H29N5O2/c1-14-3-7-17(8-4-14)19-11-20(26-13-19)23(30)28-15(2)22(29)27-12-16-5-9-18(10-6-16)21(24)25/h3-10,15,19-20,26H,11-13H2,1-2H3,(H3,24,25)(H,27,29)(H,28,30)/t15-,19+,20+/m0/s1
InChIKeyROQIDAWMNFRQDS-CWFSZBLJSA-N
XLogP1.55
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 156653749
(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride
CID 156653824
2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 172867851
benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159529924
1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 153286611
benzyl N-[4-[[[(2S)-2-[[(1R,3R)-3-(3-methylphenyl)cyclopentanecarbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate;benzyl N-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 162072807
(3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7598685
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide
CID 156851410
[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 175306405
(1R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclohex-3-ene-1-carboxamide
CID 157095568
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide
CID 44587316
(2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175888455

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide (CID 146757301) is (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccc(C)cc3)CN2)cc1.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is ROQIDAWMNFRQDS-CWFSZBLJSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-14-3-7-17(8-4-14)19-11-20(26-13-19)23(30)28-15(2)22(29)27-12-16-5-9-18(10-6-16)21(24)25/h3-10,15,19-20,26H,11-13H2,1-2H3,(H3,24,25)(H,27,29)(H,28,30)/t15-,19+,20+/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide?
(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 1.55, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146757301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).