(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide

C18H21N5O3 — CID 91796014

IUPAC(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
SMILESCOc1ccc2[nH]c(CNC(=O)[C@H](Cc3cnc[nH]3)NC(C)=O)cc2c1
InChIInChI=1S/C18H21N5O3/c1-11(24)22-17(7-13-8-19-10-21-13)18(25)20-9-14-5-12-6-15(26-2)3-4-16(12)23-14/h3-6,8,10,17,23H,7,9H2,1-2H3,(H,19,21)(H,20,25)(H,22,24)/t17-/m0/s1
InChIKeyQBBLFKKBCIPBBQ-KRWDZBQOSA-N
MW355.40 g/mol
LogP1.26
Rot. Bonds7

About (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide

(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide (PubChem CID 91796014) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
PubChem CID91796014
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
SMILESCOc1ccc2[nH]c(CNC(=O)[C@H](Cc3cnc[nH]3)NC(C)=O)cc2c1
InChIInChI=1S/C18H21N5O3/c1-11(24)22-17(7-13-8-19-10-21-13)18(25)20-9-14-5-12-6-15(26-2)3-4-16(12)23-14/h3-6,8,10,17,23H,7,9H2,1-2H3,(H,19,21)(H,20,25)(H,22,24)/t17-/m0/s1
InChIKeyQBBLFKKBCIPBBQ-KRWDZBQOSA-N
XLogP1.26
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(1H-imidazol-5-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 156533952
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 21303285
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 51002670
(2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide
CID 91790845
3-(5-methoxy-1H-indol-2-yl)propanoic acid
CID 18987712
2-acetamido-3-(1H-indol-3-yl)-N-(1H-indol-2-ylmethyl)propanamide
CID 47086404
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-indol-2-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 156599070
(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101486858
2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 71403967

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide?
The IUPAC name of (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide (CID 91796014) is (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide is COc1ccc2[nH]c(CNC(=O)[C@H](Cc3cnc[nH]3)NC(C)=O)cc2c1.
What is the InChIKey of (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide?
The InChIKey is QBBLFKKBCIPBBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11(24)22-17(7-13-8-19-10-21-13)18(25)20-9-14-5-12-6-15(26-2)3-4-16(12)23-14/h3-6,8,10,17,23H,7,9H2,1-2H3,(H,19,21)(H,20,25)(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide?
(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide has a molecular weight of 355.40 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide is sourced from PubChem (CID 91796014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).