(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

C31H34N4O5 — CID 170376360

IUPAC(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
SMILESCC[C@@]12C=C(C(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C31H34N4O5/c1-2-31-13-5-14-34-15-12-22-21-6-3-4-7-24(21)35(27(22)28(31)34)25(17-31)29(38)32-18-26(37)33-23(30(39)40)16-19-8-10-20(36)11-9-19/h3-4,6-11,17,23,28,36H,2,5,12-16,18H2,1H3,(H,32,38)(H,33,37)(H,39,40)/t23-,28+,31-/m0/s1
InChIKeyMFPDANMRLFHEIA-MWFUSFPTSA-N
MW542.64 g/mol
LogP3.22
Rot. Bonds8

About (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

(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 (PubChem CID 170376360) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170376360
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name(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
SMILESCC[C@@]12C=C(C(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C31H34N4O5/c1-2-31-13-5-14-34-15-12-22-21-6-3-4-7-24(21)35(27(22)28(31)34)25(17-31)29(38)32-18-26(37)33-23(30(39)40)16-19-8-10-20(36)11-9-19/h3-4,6-11,17,23,28,36H,2,5,12-16,18H2,1H3,(H,32,38)(H,33,37)(H,39,40)/t23-,28+,31-/m0/s1
InChIKeyMFPDANMRLFHEIA-MWFUSFPTSA-N
XLogP3.22
TPSA123.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 6914726
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 15377877
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid
CID 167977581
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175957607
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12C=C(C(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of (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?
The InChIKey is MFPDANMRLFHEIA-MWFUSFPTSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-2-31-13-5-14-34-15-12-22-21-6-3-4-7-24(21)35(27(22)28(31)34)25(17-31)29(38)32-18-26(37)33-23(30(39)40)16-19-8-10-20(36)11-9-19/h3-4,6-11,17,23,28,36H,2,5,12-16,18H2,1H3,(H,32,38)(H,33,37)(H,39,40)/t23-,28+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.64 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170376360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).