(2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide

C28H26N4O5 — CID 145487381

IUPAC(2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide
SMILESC[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@]1(O)C(=O)NCCO
InChIInChI=1S/C28H26N4O5/c1-14-28(36,27(35)29-10-11-33)12-20(37-14)32-19-9-5-3-7-16(19)22-23-17(13-30-26(23)34)21-15-6-2-4-8-18(15)31-24(21)25(22)32/h2-9,14,20,31,33,36H,10-13H2,1H3,(H,29,35)(H,30,34)/t14-,20+,28+/m0/s1
InChIKeyKDSGTYXZMTWTBV-VJDUMXCYSA-N
MW498.54 g/mol
LogP2.82
Rot. Bonds4

About (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide

(2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide (PubChem CID 145487381) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide
PubChem CID145487381
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name(2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide
SMILESC[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@]1(O)C(=O)NCCO
InChIInChI=1S/C28H26N4O5/c1-14-28(36,27(35)29-10-11-33)12-20(37-14)32-19-9-5-3-7-16(19)22-23-17(13-30-26(23)34)21-15-6-2-4-8-18(15)31-24(21)25(22)32/h2-9,14,20,31,33,36H,10-13H2,1H3,(H,29,35)(H,30,34)/t14-,20+,28+/m0/s1
InChIKeyKDSGTYXZMTWTBV-VJDUMXCYSA-N
XLogP2.82
TPSA128.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide with MolForge

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Related Compounds

3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 74941433
3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 129302274
3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 19917813
(16S)-16-hydroxy-16-(hydroxymethyl)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 11189466
3-(4-amino-5-hydroxy-6-methyloxan-2-yl)-7-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
CID 162946902
23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 155177839
(15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide
CID 138513805
3-[(2S)-oxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 70790552
3-[(2R)-oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 126692364
2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate
CID 138513664
3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 58292357
23-(2-pyrrolidin-1-ylethyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 19917804

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide?
The IUPAC name of (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide (CID 145487381) is (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide is C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@]1(O)C(=O)NCCO.
What is the InChIKey of (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide?
The InChIKey is KDSGTYXZMTWTBV-VJDUMXCYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-14-28(36,27(35)29-10-11-33)12-20(37-14)32-19-9-5-3-7-16(19)22-23-17(13-30-26(23)34)21-15-6-2-4-8-18(15)31-24(21)25(22)32/h2-9,14,20,31,33,36H,10-13H2,1H3,(H,29,35)(H,30,34)/t14-,20+,28+/m0/s1.
What are the key properties of (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide?
(2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 2.82, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide is sourced from PubChem (CID 145487381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).