(2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide

C23H33N5O3 — CID 24874113

IUPAC(2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C[C@@H](NC(=O)[C@@H](N)CCCCN)C[C@H]2C(N)=O)c2ccccc12
InChIInChI=1S/C23H33N5O3/c1-31-21-10-9-15(17-6-2-3-7-18(17)21)13-28-14-16(12-20(28)22(26)29)27-23(30)19(25)8-4-5-11-24/h2-3,6-7,9-10,16,19-20H,4-5,8,11-14,24-25H2,1H3,(H2,26,29)(H,27,30)/t16-,19-,20-/m0/s1
InChIKeyPAOGGYVEDSHEHX-VDGAXYAQSA-N
MW427.55 g/mol
LogP0.85
Rot. Bonds10

About (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 24874113) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID24874113
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C[C@@H](NC(=O)[C@@H](N)CCCCN)C[C@H]2C(N)=O)c2ccccc12
InChIInChI=1S/C23H33N5O3/c1-31-21-10-9-15(17-6-2-3-7-18(17)21)13-28-14-16(12-20(28)22(26)29)27-23(30)19(25)8-4-5-11-24/h2-3,6-7,9-10,16,19-20H,4-5,8,11-14,24-25H2,1H3,(H2,26,29)(H,27,30)/t16-,19-,20-/m0/s1
InChIKeyPAOGGYVEDSHEHX-VDGAXYAQSA-N
XLogP0.85
TPSA136.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-N-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
CID 24873996
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72912307
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298
1-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 135293907
methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266
(2S,4S)-1-[(2-ethylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 128982159
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
1-[(4-methoxynaphthalen-1-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125443
(2S,4S)-4-methoxy-1-[(2-methoxy-5-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 128980047
(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 45185145
2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 171326285

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide (CID 24874113) is (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CN2C[C@@H](NC(=O)[C@@H](N)CCCCN)C[C@H]2C(N)=O)c2ccccc12.
What is the InChIKey of (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PAOGGYVEDSHEHX-VDGAXYAQSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-31-21-10-9-15(17-6-2-3-7-18(17)21)13-28-14-16(12-20(28)22(26)29)27-23(30)19(25)8-4-5-11-24/h2-3,6-7,9-10,16,19-20H,4-5,8,11-14,24-25H2,1H3,(H2,26,29)(H,27,30)/t16-,19-,20-/m0/s1.
What are the key properties of (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 0.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24874113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).