[(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride

C21H31ClN4O5 — CID 153322986

IUPAC[(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride
SMILESC=CCN(C(=O)O)[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)N[C@H](CO)C2)C(C)C.Cl
InChIInChI=1S/C21H30N4O5.ClH/c1-5-8-25(21(29)30)18(12(2)3)20(28)22-13(4)19(27)24-15-7-6-14-9-16(11-26)23-17(14)10-15;/h5-7,10,12-13,16,18,23,26H,1,8-9,11H2,2-4H3,(H,22,28)(H,24,27)(H,29,30);1H/t13-,16-,18-;/m0./s1
InChIKeyAXCWQMAPTBQYDA-IMEUVMEPSA-N
MW454.96 g/mol
LogP2.07
Rot. Bonds9

About [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride

[(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride (PubChem CID 153322986) has the molecular formula C21H31ClN4O5 and a molecular weight of 454.96 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride
PubChem CID153322986
Molecular FormulaC21H31ClN4O5
Molecular Weight454.96 g/mol
Exact Mass454.20
IUPAC Name[(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride
SMILESC=CCN(C(=O)O)[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)N[C@H](CO)C2)C(C)C.Cl
InChIInChI=1S/C21H30N4O5.ClH/c1-5-8-25(21(29)30)18(12(2)3)20(28)22-13(4)19(27)24-15-7-6-14-9-16(11-26)23-17(14)10-15;/h5-7,10,12-13,16,18,23,26H,1,8-9,11H2,2-4H3,(H,22,28)(H,24,27)(H,29,30);1H/t13-,16-,18-;/m0./s1
InChIKeyAXCWQMAPTBQYDA-IMEUVMEPSA-N
XLogP2.07
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride?
The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride (CID 153322986) is [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride?
The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride is C=CCN(C(=O)O)[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)N[C@H](CO)C2)C(C)C.Cl.
What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride?
The InChIKey is AXCWQMAPTBQYDA-IMEUVMEPSA-N. The full InChI is InChI=1S/C21H30N4O5.ClH/c1-5-8-25(21(29)30)18(12(2)3)20(28)22-13(4)19(27)24-15-7-6-14-9-16(11-26)23-17(14)10-15;/h5-7,10,12-13,16,18,23,26H,1,8-9,11H2,2-4H3,(H,22,28)(H,24,27)(H,29,30);1H/t13-,16-,18-;/m0./s1.
What are the key properties of [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride?
[(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 2.07, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[[(2S)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-6-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-prop-2-enylcarbamic acid;hydrochloride is sourced from PubChem (CID 153322986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).