2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide

C29H31N5O9 — CID 170281268

IUPAC2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide
SMILESCCCN(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O)C(=O)COCNC(=O)CN
InChIInChI=1S/C29H31N5O9/c1-2-4-33(25(36)12-40-13-31-24(35)9-30)5-3-15-16-7-22-23(43-14-42-22)8-20(16)32-26-18(15)10-34-21(26)6-17-19(28(34)38)11-41-29(39)27(17)37/h6-8,27,37H,2-5,9-14,30H2,1H3,(H,31,35)/t27-/m0/s1
InChIKeyGSRZGNHVIISQIB-MHZLTWQESA-N
MW593.59 g/mol
LogP0.07
Rot. Bonds10

About 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide

2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide (PubChem CID 170281268) has the molecular formula C29H31N5O9 and a molecular weight of 593.59 g/mol. Its IUPAC name is 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide
PubChem CID170281268
Molecular FormulaC29H31N5O9
Molecular Weight593.59 g/mol
Exact Mass593.21
IUPAC Name2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide
SMILESCCCN(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O)C(=O)COCNC(=O)CN
InChIInChI=1S/C29H31N5O9/c1-2-4-33(25(36)12-40-13-31-24(35)9-30)5-3-15-16-7-22-23(43-14-42-22)8-20(16)32-26-18(15)10-34-21(26)6-17-19(28(34)38)11-41-29(39)27(17)37/h6-8,27,37H,2-5,9-14,30H2,1H3,(H,31,35)/t27-/m0/s1
InChIKeyGSRZGNHVIISQIB-MHZLTWQESA-N
XLogP0.07
TPSA184.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.59
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide with MolForge

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Related Compounds

2-amino-N-[3-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethyl]acetamide
CID 170280812
ethane;2-hydroxy-N-[(5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]acetamide
CID 171629716
14-(3-chloropropyl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 167175256
N-[1-[[2-[[2-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide
CID 170284028
ethane;5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 153373476
14-cyclopropyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione;ethane
CID 153373446
2-amino-N-[[2-[[(23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]acetamide
CID 174358446
14-ethyl-5-nitroso-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 174243600
14-cyclopentyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 153373475
CID 153350092
CID 153350092
2-amino-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-N-propylacetamide
CID 171407905
(5S)-5-hydroxy-14-(3-hydroxyprop-1-ynyl)-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 170276746

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide?
The IUPAC name of 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide (CID 170281268) is 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide is CCCN(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O)C(=O)COCNC(=O)CN.
What is the InChIKey of 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide?
The InChIKey is GSRZGNHVIISQIB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31N5O9/c1-2-4-33(25(36)12-40-13-31-24(35)9-30)5-3-15-16-7-22-23(43-14-42-22)8-20(16)32-26-18(15)10-34-21(26)6-17-19(28(34)38)11-41-29(39)27(17)37/h6-8,27,37H,2-5,9-14,30H2,1H3,(H,31,35)/t27-/m0/s1.
What are the key properties of 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide?
2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide has a molecular weight of 593.59 g/mol, XLogP of 0.07, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[2-[2-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl-propylamino]-2-oxoethoxy]methyl]acetamide is sourced from PubChem (CID 170281268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).