benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate

C33H35N5O5 — CID 174669600

IUPACbenzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](C(=O)OCc1ccccc1)N(C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C33H35N5O5/c1-20(39)30(33(42)43-19-21-9-3-2-4-10-21)38(31(40)26(34)15-22-17-36-28-13-7-5-11-24(22)28)32(41)27(35)16-23-18-37-29-14-8-6-12-25(23)29/h2-14,17-18,20,26-27,30,36-37,39H,15-16,19,34-35H2,1H3/t20-,26+,27+,30+/m1/s1
InChIKeyMRBGEBMSSMRYGG-FTJVCGFYSA-N
MW581.67 g/mol
LogP2.94
Rot. Bonds11

About benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate

benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate (PubChem CID 174669600) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
PubChem CID174669600
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Namebenzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](C(=O)OCc1ccccc1)N(C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C33H35N5O5/c1-20(39)30(33(42)43-19-21-9-3-2-4-10-21)38(31(40)26(34)15-22-17-36-28-13-7-5-11-24(22)28)32(41)27(35)16-23-18-37-29-14-8-6-12-25(23)29/h2-14,17-18,20,26-27,30,36-37,39H,15-16,19,34-35H2,1H3/t20-,26+,27+,30+/m1/s1
InChIKeyMRBGEBMSSMRYGG-FTJVCGFYSA-N
XLogP2.94
TPSA167.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate with MolForge

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Related Compounds

benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate
CID 54257862
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730
(2S)-2-amino-3-(1H-indol-3-yl)-N,N-di(propan-2-yl)propanamide
CID 59904522
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 18949369
(4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 54339456
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate?
The IUPAC name of benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate (CID 174669600) is benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate is C[C@@H](O)[C@@H](C(=O)OCc1ccccc1)N(C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate?
The InChIKey is MRBGEBMSSMRYGG-FTJVCGFYSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-20(39)30(33(42)43-19-21-9-3-2-4-10-21)38(31(40)26(34)15-22-17-36-28-13-7-5-11-24(22)28)32(41)27(35)16-23-18-37-29-14-8-6-12-25(23)29/h2-14,17-18,20,26-27,30,36-37,39H,15-16,19,34-35H2,1H3/t20-,26+,27+,30+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate?
benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate has a molecular weight of 581.67 g/mol, XLogP of 2.94, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 174669600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).