(15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide

C28H39N5O3 — CID 53245660

IUPAC(15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
SMILESCc1c2c(n3c1CCN(C(=O)[C@H](C)N)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIInChI=1S/C28H39N5O3/c1-15-14-32(27(36)17(3)29)10-9-22-16(2)25-23(12-28(5,6)13-24(25)34)33(22)19-7-8-20(26(30)35)21(11-19)31-18(15)4/h7-8,11,15,17-18,31H,9-10,12-14,29H2,1-6H3,(H2,30,35)/t15-,17+,18+/m1/s1
InChIKeyJSSUIPOIXFFFQU-NJAFHUGGSA-N
MW493.65 g/mol
LogP3.21
Rot. Bonds2

About (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide

(15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide (PubChem CID 53245660) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide.

Molecular Properties

Compound Name(15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
PubChem CID53245660
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name(15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
SMILESCc1c2c(n3c1CCN(C(=O)[C@H](C)N)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIInChI=1S/C28H39N5O3/c1-15-14-32(27(36)17(3)29)10-9-22-16(2)25-23(12-28(5,6)13-24(25)34)33(22)19-7-8-20(26(30)35)21(11-19)31-18(15)4/h7-8,11,15,17-18,31H,9-10,12-14,29H2,1-6H3,(H2,30,35)/t15-,17+,18+/m1/s1
InChIKeyJSSUIPOIXFFFQU-NJAFHUGGSA-N
XLogP3.21
TPSA123.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
The IUPAC name of (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide (CID 53245660) is (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide.
What is the SMILES notation for (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
The canonical SMILES for (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide is Cc1c2c(n3c1CCN(C(=O)[C@H](C)N)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O.
What is the InChIKey of (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
The InChIKey is JSSUIPOIXFFFQU-NJAFHUGGSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-15-14-32(27(36)17(3)29)10-9-22-16(2)25-23(12-28(5,6)13-24(25)34)33(22)19-7-8-20(26(30)35)21(11-19)31-18(15)4/h7-8,11,15,17-18,31H,9-10,12-14,29H2,1-6H3,(H2,30,35)/t15-,17+,18+/m1/s1.
What are the key properties of (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
(15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide is sourced from PubChem (CID 53245660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).