N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide

C27H39BN4O5 — CID 44583179

IUPACN-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B1OCCNCCO1
InChIInChI=1S/C27H39BN4O5/c1-20(2)18-25(28-36-14-10-29-11-15-37-28)31-26(33)24(30-27(34)32-12-16-35-17-13-32)19-22-8-5-7-21-6-3-4-9-23(21)22/h3-9,20,24-25,29H,10-19H2,1-2H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1
InChIKeyXALVRJFEYQMFRV-DQEYMECFSA-N
MW510.44 g/mol
LogP1.99
Rot. Bonds8

About N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 44583179) has the molecular formula C27H39BN4O5 and a molecular weight of 510.44 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID44583179
Molecular FormulaC27H39BN4O5
Molecular Weight510.44 g/mol
Exact Mass510.30
IUPAC NameN-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B1OCCNCCO1
InChIInChI=1S/C27H39BN4O5/c1-20(2)18-25(28-36-14-10-29-11-15-37-28)31-26(33)24(30-27(34)32-12-16-35-17-13-32)19-22-8-5-7-21-6-3-4-9-23(21)22/h3-9,20,24-25,29H,10-19H2,1-2H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1
InChIKeyXALVRJFEYQMFRV-DQEYMECFSA-N
XLogP1.99
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 44583179) is N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B1OCCNCCO1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is XALVRJFEYQMFRV-DQEYMECFSA-N. The full InChI is InChI=1S/C27H39BN4O5/c1-20(2)18-25(28-36-14-10-29-11-15-37-28)31-26(33)24(30-27(34)32-12-16-35-17-13-32)19-22-8-5-7-21-6-3-4-9-23(21)22/h3-9,20,24-25,29H,10-19H2,1-2H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 510.44 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 44583179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).