(3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide

C24H33N5O5 — CID 11866315

IUPAC(3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
SMILESCN[C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C24H33N5O5/c1-12(2)20(26-3)24(34)28-17-8-13(10-19(30)21(17)31)23(33)29-18(22(25)32)9-14-11-27-16-7-5-4-6-15(14)16/h4-8,11-12,17-21,26-27,30-31H,9-10H2,1-3H3,(H2,25,32)(H,28,34)(H,29,33)/t17-,18-,19-,20+,21-/m1/s1
InChIKeyISBUXSLPRGMHBJ-SSSFQFABSA-N
MW471.56 g/mol
LogP-0.54
Rot. Bonds9

About (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide

(3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide (PubChem CID 11866315) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
PubChem CID11866315
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Name(3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
SMILESCN[C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C24H33N5O5/c1-12(2)20(26-3)24(34)28-17-8-13(10-19(30)21(17)31)23(33)29-18(22(25)32)9-14-11-27-16-7-5-4-6-15(14)16/h4-8,11-12,17-21,26-27,30-31H,9-10H2,1-3H3,(H2,25,32)(H,28,34)(H,29,33)/t17-,18-,19-,20+,21-/m1/s1
InChIKeyISBUXSLPRGMHBJ-SSSFQFABSA-N
XLogP-0.54
TPSA169.57 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 5-0.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
CID 3711533
(3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide
CID 11912276
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
2-amino-N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]-3-methylbutanamide
CID 172572084
(2S)-2-(carbamoylamino)-N-[(1R)-1-cyclopropylethyl]-3-(1H-indol-3-yl)propanamide
CID 33044135
2-(carbamoylamino)-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide
CID 71902105
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]furan-2-carboxamide
CID 7050082
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18239684

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide (CID 11866315) is (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide is CN[C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C.
What is the InChIKey of (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide?
The InChIKey is ISBUXSLPRGMHBJ-SSSFQFABSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-12(2)20(26-3)24(34)28-17-8-13(10-19(30)21(17)31)23(33)29-18(22(25)32)9-14-11-27-16-7-5-4-6-15(14)16/h4-8,11-12,17-21,26-27,30-31H,9-10H2,1-3H3,(H2,25,32)(H,28,34)(H,29,33)/t17-,18-,19-,20+,21-/m1/s1.
What are the key properties of (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide has a molecular weight of 471.56 g/mol, XLogP of -0.54, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 11866315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).