(2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide

C23H34N4O6 — CID 146550830

IUPAC(2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C(\C(O)C(C)O)[C@@H](OC)C(C)C
InChIInChI=1S/C23H34N4O6/c1-13(2)22(32-5)20(21(30)14(3)28)27-33-12-19(29)26-18(23(31)24-4)10-15-11-25-17-9-7-6-8-16(15)17/h6-9,11,13-14,18,21-22,25,28,30H,10,12H2,1-5H3,(H,24,31)(H,26,29)/b27-20+/t14?,18-,21?,22-/m0/s1
InChIKeyUZCRKBQLJBDTNL-WEDMPNLOSA-N
MW462.55 g/mol
LogP0.73
Rot. Bonds12

About (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide

(2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide (PubChem CID 146550830) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide
PubChem CID146550830
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Name(2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C(\C(O)C(C)O)[C@@H](OC)C(C)C
InChIInChI=1S/C23H34N4O6/c1-13(2)22(32-5)20(21(30)14(3)28)27-33-12-19(29)26-18(23(31)24-4)10-15-11-25-17-9-7-6-8-16(15)17/h6-9,11,13-14,18,21-22,25,28,30H,10,12H2,1-5H3,(H,24,31)(H,26,29)/b27-20+/t14?,18-,21?,22-/m0/s1
InChIKeyUZCRKBQLJBDTNL-WEDMPNLOSA-N
XLogP0.73
TPSA145.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide with MolForge

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Related Compounds

(2S)-2-[[2-[(E)-[(2S,4R,5R)-4,5-dihydroxy-2-methoxyhexan-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-(1H-indol-3-ylmethyl)propanamide
CID 146550749
methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate
CID 146550959
2-[(E)-[(3S)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-[1-(3,3-dimethylazetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 170263333
N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol
CID 171517761
(2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide
CID 172936179
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate
CID 10647658
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide (CID 146550830) is (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C(\C(O)C(C)O)[C@@H](OC)C(C)C.
What is the InChIKey of (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide?
The InChIKey is UZCRKBQLJBDTNL-WEDMPNLOSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-13(2)22(32-5)20(21(30)14(3)28)27-33-12-19(29)26-18(23(31)24-4)10-15-11-25-17-9-7-6-8-16(15)17/h6-9,11,13-14,18,21-22,25,28,30H,10,12H2,1-5H3,(H,24,31)(H,26,29)/b27-20+/t14?,18-,21?,22-/m0/s1.
What are the key properties of (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide?
(2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide has a molecular weight of 462.55 g/mol, XLogP of 0.73, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide is sourced from PubChem (CID 146550830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).