benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate

C33H35N7O4 — CID 46227862

IUPACbenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C33H35N7O4/c41-28(18-39(24-13-14-24)31-30-32(36-20-35-31)40(21-37-30)29-12-6-7-15-43-29)38-27(33(42)44-19-22-8-2-1-3-9-22)16-23-17-34-26-11-5-4-10-25(23)26/h1-5,8-11,17,20-21,24,27,29,34H,6-7,12-16,18-19H2,(H,38,41)/t27-,29?/m0/s1
InChIKeyJIOKKWHDCCAQSX-BVOOQYFDSA-N
MW593.69 g/mol
LogP4.45
Rot. Bonds11

About benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 46227862) has the molecular formula C33H35N7O4 and a molecular weight of 593.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID46227862
Molecular FormulaC33H35N7O4
Molecular Weight593.69 g/mol
Exact Mass593.28
IUPAC Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C33H35N7O4/c41-28(18-39(24-13-14-24)31-30-32(36-20-35-31)40(21-37-30)29-12-6-7-15-43-29)38-27(33(42)44-19-22-8-2-1-3-9-22)16-23-17-34-26-11-5-4-10-25(23)26/h1-5,8-11,17,20-21,24,27,29,34H,6-7,12-16,18-19H2,(H,38,41)/t27-,29?/m0/s1
InChIKeyJIOKKWHDCCAQSX-BVOOQYFDSA-N
XLogP4.45
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.69
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Benzyloxy)carbonyl]-L-Histidyl-N-Methyl-L-Phenylalanyl-N-Hydroxy-L-Tryptophanamide
CID 24879233
Cbz-His-Phe-Ser(Bn)-Trp-D-Ala-NH2
CID 10748195
Cbz-His-D-Phe-Ser(Bn)-Trp-D-Ala-NH2
CID 10748196
methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxy-phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 11994564
1-{1-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid methyl ester
CID 44293816
[(R)-1-((R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-3-phenyl-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44302955
4-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-4-[(R)-2-benzyloxycarbonylamino-3-(1H-imidazol-4-yl)-propionylamino]-butyric acid
CID 44302978
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-3-carbamoyl-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44303010
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-cyclohexyl-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44303417
N-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethyl}-3-[(R)-2-benzyloxycarbonylamino-3-(1H-imidazol-4-yl)-propionylamino]-succinamic acid
CID 73350326
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 73351841
Ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914631

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 46227862) is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate is O=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is JIOKKWHDCCAQSX-BVOOQYFDSA-N. The full InChI is InChI=1S/C33H35N7O4/c41-28(18-39(24-13-14-24)31-30-32(36-20-35-31)40(21-37-30)29-12-6-7-15-43-29)38-27(33(42)44-19-22-8-2-1-3-9-22)16-23-17-34-26-11-5-4-10-25(23)26/h1-5,8-11,17,20-21,24,27,29,34H,6-7,12-16,18-19H2,(H,38,41)/t27-,29?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 593.69 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 46227862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).