(2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide

C48H48N10O14 — CID 89284374

IUPAC(2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide
SMILESCOc1ccc2ncc(=O)n(CCC(=O)N(C[C@H]3CN(c4ccc5c(c4)OCCO5)C(=O)O3)N(C[C@H]3CN(c4ccc5c(c4)OCCO5)C(=O)O3)[C@@](N)(Cn3c(=O)cnc4ccc(OC)cc43)C(N)=O)c2c1
InChIInChI=1S/C48H48N10O14/c1-65-30-5-7-34-36(19-30)53(43(60)21-51-34)12-11-42(59)57(25-32-23-54(46(63)71-32)28-3-9-38-40(17-28)69-15-13-67-38)58(26-33-24-55(47(64)72-33)29-4-10-39-41(18-29)70-16-14-68-39)48(50,45(49)62)27-56-37-20-31(66-2)6-8-35(37)52-22-44(56)61/h3-10,17-22,32-33H,11-16,23-27,50H2,1-2H3,(H2,49,62)/t32-,33-,48+/m1/s1
InChIKeyZFUHKLBPNUBDMR-NPSTYFCXSA-N
MW988.97 g/mol
LogP1.99
Rot. Bonds16

About (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide

(2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide (PubChem CID 89284374) has the molecular formula C48H48N10O14 and a molecular weight of 988.97 g/mol. Its IUPAC name is (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide
PubChem CID89284374
Molecular FormulaC48H48N10O14
Molecular Weight988.97 g/mol
Exact Mass988.34
IUPAC Name(2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide
SMILESCOc1ccc2ncc(=O)n(CCC(=O)N(C[C@H]3CN(c4ccc5c(c4)OCCO5)C(=O)O3)N(C[C@H]3CN(c4ccc5c(c4)OCCO5)C(=O)O3)[C@@](N)(Cn3c(=O)cnc4ccc(OC)cc43)C(N)=O)c2c1
InChIInChI=1S/C48H48N10O14/c1-65-30-5-7-34-36(19-30)53(43(60)21-51-34)12-11-42(59)57(25-32-23-54(46(63)71-32)28-3-9-38-40(17-28)69-15-13-67-38)58(26-33-24-55(47(64)72-33)29-4-10-39-41(18-29)70-16-14-68-39)48(50,45(49)62)27-56-37-20-31(66-2)6-8-35(37)52-22-44(56)61/h3-10,17-22,32-33H,11-16,23-27,50H2,1-2H3,(H2,49,62)/t32-,33-,48+/m1/s1
InChIKeyZFUHKLBPNUBDMR-NPSTYFCXSA-N
XLogP1.99
TPSA276.90 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.97
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide?
The IUPAC name of (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide (CID 89284374) is (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide?
The canonical SMILES for (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide is COc1ccc2ncc(=O)n(CCC(=O)N(C[C@H]3CN(c4ccc5c(c4)OCCO5)C(=O)O3)N(C[C@H]3CN(c4ccc5c(c4)OCCO5)C(=O)O3)[C@@](N)(Cn3c(=O)cnc4ccc(OC)cc43)C(N)=O)c2c1.
What is the InChIKey of (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide?
The InChIKey is ZFUHKLBPNUBDMR-NPSTYFCXSA-N. The full InChI is InChI=1S/C48H48N10O14/c1-65-30-5-7-34-36(19-30)53(43(60)21-51-34)12-11-42(59)57(25-32-23-54(46(63)71-32)28-3-9-38-40(17-28)69-15-13-67-38)58(26-33-24-55(47(64)72-33)29-4-10-39-41(18-29)70-16-14-68-39)48(50,45(49)62)27-56-37-20-31(66-2)6-8-35(37)52-22-44(56)61/h3-10,17-22,32-33H,11-16,23-27,50H2,1-2H3,(H2,49,62)/t32-,33-,48+/m1/s1.
What are the key properties of (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide?
(2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide has a molecular weight of 988.97 g/mol, XLogP of 1.99, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[3-(7-methoxy-2-oxoquinoxalin-1-yl)propanoyl]amino]amino]-3-(7-methoxy-2-oxoquinoxalin-1-yl)propanamide is sourced from PubChem (CID 89284374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).