(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

C29H35N5O6 — CID 146550749

IUPAC(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
SMILESCO[C@@H](C)/C(=N/OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1c[nH]c2ccccc12)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C29H35N5O6/c1-17(35)28(37)27(18(2)39-3)34-40-16-26(36)33-25(12-19-13-30-23-10-6-4-8-21(19)23)29(38)32-15-20-14-31-24-11-7-5-9-22(20)24/h4-11,13-14,17-18,25,28,30-31,35,37H,12,15-16H2,1-3H3,(H,32,38)(H,33,36)/b34-27-/t17-,18+,25+,28+/m1/s1
InChIKeySXIDZAABESWAOB-OSFRUCRRSA-N
MW549.63 g/mol
LogP2.14
Rot. Bonds13

About (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

(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 (PubChem CID 146550749) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146550749
Molecular FormulaC29H35N5O6
Molecular Weight549.63 g/mol
Exact Mass549.26
IUPAC Name(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
SMILESCO[C@@H](C)/C(=N/OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1c[nH]c2ccccc12)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C29H35N5O6/c1-17(35)28(37)27(18(2)39-3)34-40-16-26(36)33-25(12-19-13-30-23-10-6-4-8-21(19)23)29(38)32-15-20-14-31-24-11-7-5-9-22(20)24/h4-11,13-14,17-18,25,28,30-31,35,37H,12,15-16H2,1-3H3,(H,32,38)(H,33,36)/b34-27-/t17-,18+,25+,28+/m1/s1
InChIKeySXIDZAABESWAOB-OSFRUCRRSA-N
XLogP2.14
TPSA161.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 52.14
H-Bond Donors ≤ 56
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)-[(2S,4R,5R)-4,5-dihydroxy-2-methoxyhexan-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-(1H-indol-3-ylmethyl)propanamide with MolForge

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Related Compounds

(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
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
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
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
(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
2-acetamido-3-(1H-indol-3-yl)-N-(1H-indol-2-ylmethyl)propanamide
CID 47086404
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H](C)/C(=N/OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1c[nH]c2ccccc12)[C@@H](O)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is SXIDZAABESWAOB-OSFRUCRRSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-17(35)28(37)27(18(2)39-3)34-40-16-26(36)33-25(12-19-13-30-23-10-6-4-8-21(19)23)29(38)32-15-20-14-31-24-11-7-5-9-22(20)24/h4-11,13-14,17-18,25,28,30-31,35,37H,12,15-16H2,1-3H3,(H,32,38)(H,33,36)/b34-27-/t17-,18+,25+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.63 g/mol, XLogP of 2.14, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146550749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).