(2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid

C23H27N3O4 — CID 170376322

IUPAC(2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC[C@@]12C=C(C(=O)N[C@@H](CO)C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C23H27N3O4/c1-2-23-9-5-10-25-11-8-15-14-6-3-4-7-17(14)26(19(15)20(23)25)18(12-23)21(28)24-16(13-27)22(29)30/h3-4,6-7,12,16,20,27H,2,5,8-11,13H2,1H3,(H,24,28)(H,29,30)/t16-,20+,23-/m0/s1
InChIKeyURRAKEIMJFJLQJ-YBVWCTEOSA-N
MW409.49 g/mol
LogP2.15
Rot. Bonds5

About (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 170376322) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID170376322
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC[C@@]12C=C(C(=O)N[C@@H](CO)C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C23H27N3O4/c1-2-23-9-5-10-25-11-8-15-14-6-3-4-7-17(14)26(19(15)20(23)25)18(12-23)21(28)24-16(13-27)22(29)30/h3-4,6-7,12,16,20,27H,2,5,8-11,13H2,1H3,(H,24,28)(H,29,30)/t16-,20+,23-/m0/s1
InChIKeyURRAKEIMJFJLQJ-YBVWCTEOSA-N
XLogP2.15
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid
CID 170376323
(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
CID 162659218
(2S)-2-[[2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 170376360
sodium (15R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 24777908
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]acetyl]amino]-3-hydroxypropanoate
CID 170376277
(15S)-N-(cyclopropylmethyl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
CID 175652078
(3S)-3-[[2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 170376278
bis(ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate);hydrochloride
CID 135324899
[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone
CID 67786627
cyclopropylmethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 3043604
2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 10454140
(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid
CID 122485446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid (CID 170376322) is (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid is CC[C@@]12C=C(C(=O)N[C@@H](CO)C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is URRAKEIMJFJLQJ-YBVWCTEOSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-2-23-9-5-10-25-11-8-15-14-6-3-4-7-17(14)26(19(15)20(23)25)18(12-23)21(28)24-16(13-27)22(29)30/h3-4,6-7,12,16,20,27H,2,5,8-11,13H2,1H3,(H,24,28)(H,29,30)/t16-,20+,23-/m0/s1.
What are the key properties of (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 409.49 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 170376322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).