(2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide

C26H36N6O3 — CID 10288839

IUPAC(2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C26H36N6O3/c1-2-35-21-10-8-19(9-11-21)16-22(27)24(33)31-23(17-18-6-4-3-5-7-18)25(34)30-20-12-14-32(15-13-20)26(28)29/h3-11,20,22-23H,2,12-17,27H2,1H3,(H3,28,29)(H,30,34)(H,31,33)/t22-,23+/m1/s1
InChIKeyKQDAPQLKBIOHBY-PKTZIBPZSA-N
MW480.61 g/mol
LogP1.16
Rot. Bonds10

About (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide

(2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide (PubChem CID 10288839) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
PubChem CID10288839
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name(2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C26H36N6O3/c1-2-35-21-10-8-19(9-11-21)16-22(27)24(33)31-23(17-18-6-4-3-5-7-18)25(34)30-20-12-14-32(15-13-20)26(28)29/h3-11,20,22-23H,2,12-17,27H2,1H3,(H3,28,29)(H,30,34)(H,31,33)/t22-,23+/m1/s1
InChIKeyKQDAPQLKBIOHBY-PKTZIBPZSA-N
XLogP1.16
TPSA146.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 68540879
(2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide
CID 58609623
2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 68538807
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-3-(4-phenylmethoxyphenyl)propanamide
CID 54424840
2-amino-N-(1-ethylpiperidin-4-yl)-3-phenylpropanamide
CID 61039141
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[1-(2-oxobutanoyl)piperidin-4-yl]hexanamide
CID 175680508
(2S)-2-amino-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 91079232
N-cyclopropyl-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891419
(2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
CID 130335735
(2S)-2-amino-N-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 119307382
benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56569206
(2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide
CID 155783369

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide (CID 10288839) is (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide is [H]/N=C(\N)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(OCC)cc2)CC1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
The InChIKey is KQDAPQLKBIOHBY-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-2-35-21-10-8-19(9-11-21)16-22(27)24(33)31-23(17-18-6-4-3-5-7-18)25(34)30-20-12-14-32(15-13-20)26(28)29/h3-11,20,22-23H,2,12-17,27H2,1H3,(H3,28,29)(H,30,34)(H,31,33)/t22-,23+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
(2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide has a molecular weight of 480.61 g/mol, XLogP of 1.16, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 10288839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).