2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid

C27H31N5O4 — CID 175012545

IUPAC2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid
SMILESN[C@@H]1CCCN(C(=O)c2cc3c4c(c2)[C@H](N)[C@@H](c2cc5ccccc5n2CC(=O)O)[C@]4(N)CCO3)C1
InChIInChI=1S/C27H31N5O4/c28-17-5-3-8-31(13-17)26(35)16-10-18-23-21(12-16)36-9-7-27(23,30)24(25(18)29)20-11-15-4-1-2-6-19(15)32(20)14-22(33)34/h1-2,4,6,10-12,17,24-25H,3,5,7-9,13-14,28-30H2,(H,33,34)/t17-,24-,25+,27+/m1/s1
InChIKeyCTVKYPGUYRMXFB-YZAQAPLFSA-N
MW489.58 g/mol
LogP2.02
Rot. Bonds4

About 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid

2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid (PubChem CID 175012545) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid
PubChem CID175012545
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid
SMILESN[C@@H]1CCCN(C(=O)c2cc3c4c(c2)[C@H](N)[C@@H](c2cc5ccccc5n2CC(=O)O)[C@]4(N)CCO3)C1
InChIInChI=1S/C27H31N5O4/c28-17-5-3-8-31(13-17)26(35)16-10-18-23-21(12-16)36-9-7-27(23,30)24(25(18)29)20-11-15-4-1-2-6-19(15)32(20)14-22(33)34/h1-2,4,6,10-12,17,24-25H,3,5,7-9,13-14,28-30H2,(H,33,34)/t17-,24-,25+,27+/m1/s1
InChIKeyCTVKYPGUYRMXFB-YZAQAPLFSA-N
XLogP2.02
TPSA149.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid (CID 175012545) is 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid is N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)[C@H](N)[C@@H](c2cc5ccccc5n2CC(=O)O)[C@]4(N)CCO3)C1.
What is the InChIKey of 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid?
The InChIKey is CTVKYPGUYRMXFB-YZAQAPLFSA-N. The full InChI is InChI=1S/C27H31N5O4/c28-17-5-3-8-31(13-17)26(35)16-10-18-23-21(12-16)36-9-7-27(23,30)24(25(18)29)20-11-15-4-1-2-6-19(15)32(20)14-22(33)34/h1-2,4,6,10-12,17,24-25H,3,5,7-9,13-14,28-30H2,(H,33,34)/t17-,24-,25+,27+/m1/s1.
What are the key properties of 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid?
2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid has a molecular weight of 489.58 g/mol, XLogP of 2.02, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 175012545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).