2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate

C23H35N4O6P — CID 58841921

IUPAC2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCN)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC
InChIInChI=1S/C23H35N4O6P/c1-4-12-31-34(30,32-13-10-24)33-14-11-25-23(29)22(17(3)5-2)27-21(28)15-18-16-26-20-9-7-6-8-19(18)20/h4,6-9,16-17,22,26H,1,5,10-15,24H2,2-3H3,(H,25,29)(H,27,28)/t17-,22-,34?/m0/s1
InChIKeyGZODVKJFNYROMV-HDACSCITSA-N
MW494.53 g/mol
LogP2.66
Rot. Bonds16

About 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate

2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate (PubChem CID 58841921) has the molecular formula C23H35N4O6P and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate.

Molecular Properties

Compound Name2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate
PubChem CID58841921
Molecular FormulaC23H35N4O6P
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC Name2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCN)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC
InChIInChI=1S/C23H35N4O6P/c1-4-12-31-34(30,32-13-10-24)33-14-11-25-23(29)22(17(3)5-2)27-21(28)15-18-16-26-20-9-7-6-8-19(18)20/h4,6-9,16-17,22,26H,1,5,10-15,24H2,2-3H3,(H,25,29)(H,27,28)/t17-,22-,34?/m0/s1
InChIKeyGZODVKJFNYROMV-HDACSCITSA-N
XLogP2.66
TPSA144.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate
CID 58842032
3-[[2-(dodecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl hexadecanoate
CID 58841958
tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate
CID 58283861
S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate
CID 147372892
[(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 25158820
(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
CID 91142794
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235558
2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate
CID 58283850
[(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate
CID 123693881
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
N-(1-aminopentan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 65190802
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate?
The IUPAC name of 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate (CID 58841921) is 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate.
What is the SMILES notation for 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate?
The canonical SMILES for 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate is C=CCOP(=O)(OCCN)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC.
What is the InChIKey of 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate?
The InChIKey is GZODVKJFNYROMV-HDACSCITSA-N. The full InChI is InChI=1S/C23H35N4O6P/c1-4-12-31-34(30,32-13-10-24)33-14-11-25-23(29)22(17(3)5-2)27-21(28)15-18-16-26-20-9-7-6-8-19(18)20/h4,6-9,16-17,22,26H,1,5,10-15,24H2,2-3H3,(H,25,29)(H,27,28)/t17-,22-,34?/m0/s1.
What are the key properties of 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate?
2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate has a molecular weight of 494.53 g/mol, XLogP of 2.66, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate is sourced from PubChem (CID 58841921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).