(1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide

C29H50BN3O4 — CID 162445597

IUPAC(1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
SMILESCN[C@H]1C[C@@H]2C[C@@](NC(C)=O)(C(=O)NC(C)(C)C)[C@@H](CCCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H]2C1
InChIInChI=1S/C29H50BN3O4/c1-17(34)32-29(25(35)33-26(2,3)4)16-18-12-20(31-8)15-21(18)22(29)10-9-11-30-36-24-14-19-13-23(27(19,5)6)28(24,7)37-30/h18-24,31H,9-16H2,1-8H3,(H,32,34)(H,33,35)/t18-,19+,20+,21-,22+,23+,24-,28+,29+/m1/s1
InChIKeyFQRWWSIUPADBCQ-WIMZINCBSA-N
MW515.55 g/mol
LogP3.92
Rot. Bonds7

About (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide

(1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide (PubChem CID 162445597) has the molecular formula C29H50BN3O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
PubChem CID162445597
Molecular FormulaC29H50BN3O4
Molecular Weight515.55 g/mol
Exact Mass515.39
IUPAC Name(1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
SMILESCN[C@H]1C[C@@H]2C[C@@](NC(C)=O)(C(=O)NC(C)(C)C)[C@@H](CCCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H]2C1
InChIInChI=1S/C29H50BN3O4/c1-17(34)32-29(25(35)33-26(2,3)4)16-18-12-20(31-8)15-21(18)22(29)10-9-11-30-36-24-14-19-13-23(27(19,5)6)28(24,7)37-30/h18-24,31H,9-16H2,1-8H3,(H,32,34)(H,33,35)/t18-,19+,20+,21-,22+,23+,24-,28+,29+/m1/s1
InChIKeyFQRWWSIUPADBCQ-WIMZINCBSA-N
XLogP3.92
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide with MolForge

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Related Compounds

(3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
CID 162445594
4,4-dimethyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-3-one
CID 149483739
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793309
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine
CID 159707909
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190
(5R)-2-(2-aminopropanoyl)-8-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,6-diazabicyclo[3.2.1]octane-5-carboxylic acid
CID 174106256
(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 90046254
(1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
CID 131734235

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide?
The IUPAC name of (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide (CID 162445597) is (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide.
What is the SMILES notation for (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide?
The canonical SMILES for (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide is CN[C@H]1C[C@@H]2C[C@@](NC(C)=O)(C(=O)NC(C)(C)C)[C@@H](CCCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H]2C1.
What is the InChIKey of (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide?
The InChIKey is FQRWWSIUPADBCQ-WIMZINCBSA-N. The full InChI is InChI=1S/C29H50BN3O4/c1-17(34)32-29(25(35)33-26(2,3)4)16-18-12-20(31-8)15-21(18)22(29)10-9-11-30-36-24-14-19-13-23(27(19,5)6)28(24,7)37-30/h18-24,31H,9-16H2,1-8H3,(H,32,34)(H,33,35)/t18-,19+,20+,21-,22+,23+,24-,28+,29+/m1/s1.
What are the key properties of (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide?
(1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide is sourced from PubChem (CID 162445597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).