benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate

C27H33N3O4 — CID 14720386

IUPACbenzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
SMILESCCCN(CCC)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H33N3O4/c1-3-16-30(17-4-2)27(33)23(14-15-25(31)34-19-20-10-6-5-7-11-20)29-26(32)24-18-21-12-8-9-13-22(21)28-24/h5-13,18,23,28H,3-4,14-17,19H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyWEXKAPNOTMKOCB-QHCPKHFHSA-N
MW463.58 g/mol
LogP4.44
Rot. Bonds12

About benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate

benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate (PubChem CID 14720386) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
PubChem CID14720386
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Namebenzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
SMILESCCCN(CCC)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H33N3O4/c1-3-16-30(17-4-2)27(33)23(14-15-25(31)34-19-20-10-6-5-7-11-20)29-26(32)24-18-21-12-8-9-13-22(21)28-24/h5-13,18,23,28H,3-4,14-17,19H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyWEXKAPNOTMKOCB-QHCPKHFHSA-N
XLogP4.44
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate?
The IUPAC name of benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate (CID 14720386) is benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate is CCCN(CCC)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate?
The InChIKey is WEXKAPNOTMKOCB-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-3-16-30(17-4-2)27(33)23(14-15-25(31)34-19-20-10-6-5-7-11-20)29-26(32)24-18-21-12-8-9-13-22(21)28-24/h5-13,18,23,28H,3-4,14-17,19H2,1-2H3,(H,29,32)/t23-/m0/s1.
What are the key properties of benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate?
benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate has a molecular weight of 463.58 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoate is sourced from PubChem (CID 14720386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).