2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

C20H32BN3O3 — CID 90214890

IUPAC2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NC[C@H](C)N)CC1)C2
InChIInChI=1S/C20H32BN3O3/c1-13-4-3-5-16-11-18(21(26)27-20(13)16)24-19(25)10-15-6-8-17(9-7-15)23-12-14(2)22/h3-5,14-15,17-18,23,26H,6-12,22H2,1-2H3,(H,24,25)/t14-,15?,17?,18-/m0/s1
InChIKeyBITLTNQPZPEEAG-OBHHBEAMSA-N
MW373.31 g/mol
LogP1.32
Rot. Bonds6

About 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (PubChem CID 90214890) has the molecular formula C20H32BN3O3 and a molecular weight of 373.31 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
PubChem CID90214890
Molecular FormulaC20H32BN3O3
Molecular Weight373.31 g/mol
Exact Mass373.25
IUPAC Name2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NC[C@H](C)N)CC1)C2
InChIInChI=1S/C20H32BN3O3/c1-13-4-3-5-16-11-18(21(26)27-20(13)16)24-19(25)10-15-6-8-17(9-7-15)23-12-14(2)22/h3-5,14-15,17-18,23,26H,6-12,22H2,1-2H3,(H,24,25)/t14-,15?,17?,18-/m0/s1
InChIKeyBITLTNQPZPEEAG-OBHHBEAMSA-N
XLogP1.32
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The IUPAC name of 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (CID 90214890) is 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.
What is the SMILES notation for 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The canonical SMILES for 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is Cc1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NC[C@H](C)N)CC1)C2.
What is the InChIKey of 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The InChIKey is BITLTNQPZPEEAG-OBHHBEAMSA-N. The full InChI is InChI=1S/C20H32BN3O3/c1-13-4-3-5-16-11-18(21(26)27-20(13)16)24-19(25)10-15-6-8-17(9-7-15)23-12-14(2)22/h3-5,14-15,17-18,23,26H,6-12,22H2,1-2H3,(H,24,25)/t14-,15?,17?,18-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide has a molecular weight of 373.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is sourced from PubChem (CID 90214890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).