benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate

C25H29ClN4O3 — CID 166818145

IUPACbenzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate
SMILESO=C(NC[C@H](NC1NCCC=C1Cl)C(=O)OCc1ccccc1)NC1CCc2ccccc21
InChIInChI=1S/C25H29ClN4O3/c26-20-11-6-14-27-23(20)29-22(24(31)33-16-17-7-2-1-3-8-17)15-28-25(32)30-21-13-12-18-9-4-5-10-19(18)21/h1-5,7-11,21-23,27,29H,6,12-16H2,(H2,28,30,32)/t21?,22-,23?/m0/s1
InChIKeyMFBUZDXLCPNWNO-KOENEWCDSA-N
MW468.99 g/mol
LogP3.12
Rot. Bonds8

About benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate

benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate (PubChem CID 166818145) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate
PubChem CID166818145
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Namebenzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate
SMILESO=C(NC[C@H](NC1NCCC=C1Cl)C(=O)OCc1ccccc1)NC1CCc2ccccc21
InChIInChI=1S/C25H29ClN4O3/c26-20-11-6-14-27-23(20)29-22(24(31)33-16-17-7-2-1-3-8-17)15-28-25(32)30-21-13-12-18-9-4-5-10-19(18)21/h1-5,7-11,21-23,27,29H,6,12-16H2,(H2,28,30,32)/t21?,22-,23?/m0/s1
InChIKeyMFBUZDXLCPNWNO-KOENEWCDSA-N
XLogP3.12
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate
CID 157035661
benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 167265945
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 166506979
(2S)-2-amino-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 70945803
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 110887524
methyl (2S)-2-amino-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 157035640
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-3-methoxypropyl)urea
CID 111426668
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111337898
1-cyclobutyl-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 113233184
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(2-fluoroethyl)urea
CID 24983548
1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 59355774

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate?
The IUPAC name of benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate (CID 166818145) is benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate.
What is the SMILES notation for benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate?
The canonical SMILES for benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate is O=C(NC[C@H](NC1NCCC=C1Cl)C(=O)OCc1ccccc1)NC1CCc2ccccc21.
What is the InChIKey of benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate?
The InChIKey is MFBUZDXLCPNWNO-KOENEWCDSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c26-20-11-6-14-27-23(20)29-22(24(31)33-16-17-7-2-1-3-8-17)15-28-25(32)30-21-13-12-18-9-4-5-10-19(18)21/h1-5,7-11,21-23,27,29H,6,12-16H2,(H2,28,30,32)/t21?,22-,23?/m0/s1.
What are the key properties of benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate?
benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate has a molecular weight of 468.99 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate is sourced from PubChem (CID 166818145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).