(2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid

C32H38N2O4 — CID 122193558

IUPAC(2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N[C@@H](Cc4cc5ccccc5[nH]4)C(=O)O)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C32H38N2O4/c1-19-8-7-11-28-31(19,3)13-12-20(2)32(28,4)18-22-15-24(35)17-26(29(22)36)34-27(30(37)38)16-23-14-21-9-5-6-10-25(21)33-23/h5-6,8-10,14-15,17,20,27-28,33-34H,7,11-13,16,18H2,1-4H3,(H,37,38)/t20-,27-,28+,31+,32+/m0/s1
InChIKeyNBZKWCPDUIUKQT-NOGSXBFYSA-N
MW514.67 g/mol
LogP5.90
Rot. Bonds7

About (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid

(2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 122193558) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID122193558
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name(2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N[C@@H](Cc4cc5ccccc5[nH]4)C(=O)O)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C32H38N2O4/c1-19-8-7-11-28-31(19,3)13-12-20(2)32(28,4)18-22-15-24(35)17-26(29(22)36)34-27(30(37)38)16-23-14-21-9-5-6-10-25(21)33-23/h5-6,8-10,14-15,17,20,27-28,33-34H,7,11-13,16,18H2,1-4H3,(H,37,38)/t20-,27-,28+,31+,32+/m0/s1
InChIKeyNBZKWCPDUIUKQT-NOGSXBFYSA-N
XLogP5.90
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 122193558) is (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid is CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N[C@@H](Cc4cc5ccccc5[nH]4)C(=O)O)C3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid?
The InChIKey is NBZKWCPDUIUKQT-NOGSXBFYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-19-8-7-11-28-31(19,3)13-12-20(2)32(28,4)18-22-15-24(35)17-26(29(22)36)34-27(30(37)38)16-23-14-21-9-5-6-10-25(21)33-23/h5-6,8-10,14-15,17,20,27-28,33-34H,7,11-13,16,18H2,1-4H3,(H,37,38)/t20-,27-,28+,31+,32+/m0/s1.
What are the key properties of (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid?
(2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 514.67 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 122193558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).