N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid

C20H28N3O3P — CID 20731952

IUPACN-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid
SMILESCC#CC(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NP(C)(=O)O
InChIInChI=1S/C20H28N3O3P/c1-5-8-16(12-15-13-21-18-10-7-6-9-17(15)18)22-20(24)19(11-14(2)3)23-27(4,25)26/h6-7,9-10,13-14,16,19,21H,11-12H2,1-4H3,(H,22,24)(H2,23,25,26)
InChIKeyQQWVIMIBVRNPQB-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.04
Rot. Bonds8

About N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid

N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid (PubChem CID 20731952) has the molecular formula C20H28N3O3P and a molecular weight of 389.44 g/mol. Its IUPAC name is N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid.

Molecular Properties

Compound NameN-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid
PubChem CID20731952
Molecular FormulaC20H28N3O3P
Molecular Weight389.44 g/mol
Exact Mass389.19
IUPAC NameN-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid
SMILESCC#CC(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NP(C)(=O)O
InChIInChI=1S/C20H28N3O3P/c1-5-8-16(12-15-13-21-18-10-7-6-9-17(15)18)22-20(24)19(11-14(2)3)23-27(4,25)26/h6-7,9-10,13-14,16,19,21H,11-12H2,1-4H3,(H,22,24)(H2,23,25,26)
InChIKeyQQWVIMIBVRNPQB-UHFFFAOYSA-N
XLogP3.04
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
CID 18724266
[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
CID 20719115
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid
CID 15221210
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175840689
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 23277487
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
CID 10346429
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid?
The IUPAC name of N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid (CID 20731952) is N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid.
What is the SMILES notation for N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid?
The canonical SMILES for N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid is CC#CC(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NP(C)(=O)O.
What is the InChIKey of N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid?
The InChIKey is QQWVIMIBVRNPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N3O3P/c1-5-8-16(12-15-13-21-18-10-7-6-9-17(15)18)22-20(24)19(11-14(2)3)23-27(4,25)26/h6-7,9-10,13-14,16,19,21H,11-12H2,1-4H3,(H,22,24)(H2,23,25,26).
What are the key properties of N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid?
N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid has a molecular weight of 389.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1H-indol-3-yl)pent-3-yn-2-ylamino]-4-methyl-1-oxopentan-2-yl]-methylphosphonamidic acid is sourced from PubChem (CID 20731952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).