13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid

C30H29NO4 — CID 100983430

IUPAC13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1(C(=O)O)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C30H29NO4/c1-29(2,3)35-28(34)31-18-30(27(32)33)16-21-14-12-19-8-4-6-10-23(19)25(21)26-22(17-30)15-13-20-9-5-7-11-24(20)26/h4-15H,16-18H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyLLBNTXXVGYTDHW-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.35
Rot. Bonds3

About 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid

13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid (PubChem CID 100983430) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid.

Molecular Properties

Compound Name13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid
PubChem CID100983430
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1(C(=O)O)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C30H29NO4/c1-29(2,3)35-28(34)31-18-30(27(32)33)16-21-14-12-19-8-4-6-10-23(19)25(21)26-22(17-30)15-13-20-9-5-7-11-24(20)26/h4-15H,16-18H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyLLBNTXXVGYTDHW-UHFFFAOYSA-N
XLogP6.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid with MolForge

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Related Compounds

methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate
CID 15547602
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate
CID 102066296
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[[(1R,5S)-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 170430375
tert-butyl N-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydrophenanthren-2-yl]carbamate
CID 22843619
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate
CID 70985003
tert-butyl N-[2-(1-ethenylnaphthalen-2-yl)ethyl]carbamate
CID 142472908
tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate
CID 156856184

Frequently Asked Questions

What is the IUPAC name of 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid?
The IUPAC name of 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid (CID 100983430) is 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid.
What is the SMILES notation for 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid?
The canonical SMILES for 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid is CC(C)(C)OC(=O)NCC1(C(=O)O)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.
What is the InChIKey of 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid?
The InChIKey is LLBNTXXVGYTDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-29(2,3)35-28(34)31-18-30(27(32)33)16-21-14-12-19-8-4-6-10-23(19)25(21)26-22(17-30)15-13-20-9-5-7-11-24(20)26/h4-15H,16-18H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid?
13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 6.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid is sourced from PubChem (CID 100983430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).