(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid

C31H34N4O8 — CID 10196799

IUPAC(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid
SMILESCC[C@@]1(OC(=O)CC[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C31H34N4O8/c1-4-31(43-25(36)10-9-23(29(39)40)34-27(37)21(32)11-16(2)3)20-13-24-26-18(12-17-7-5-6-8-22(17)33-26)14-35(24)28(38)19(20)15-42-30(31)41/h5-8,12-13,16,21,23H,4,9-11,14-15,32H2,1-3H3,(H,34,37)(H,39,40)/t21-,23-,31+/m1/s1
InChIKeyMIDAFLLOBIAFAB-OODKBARNSA-N
MW590.63 g/mol
LogP2.35
Rot. Bonds10

About (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid

(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid (PubChem CID 10196799) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid
PubChem CID10196799
Molecular FormulaC31H34N4O8
Molecular Weight590.63 g/mol
Exact Mass590.24
IUPAC Name(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid
SMILESCC[C@@]1(OC(=O)CC[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C31H34N4O8/c1-4-31(43-25(36)10-9-23(29(39)40)34-27(37)21(32)11-16(2)3)20-13-24-26-18(12-17-7-5-6-8-22(17)33-26)14-35(24)28(38)19(20)15-42-30(31)41/h5-8,12-13,16,21,23H,4,9-11,14-15,32H2,1-3H3,(H,34,37)(H,39,40)/t21-,23-,31+/m1/s1
InChIKeyMIDAFLLOBIAFAB-OODKBARNSA-N
XLogP2.35
TPSA179.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid
CID 10196972
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid
CID 174478395
[(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium
CID 176677113
(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) (2S)-2-aminopropanoate
CID 174382040
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-bromobutanoate
CID 16662974
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) butanedioate
CID 175355301
2-[[6-amino-2-[[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate
CID 162066237
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-acetamidoacetate
CID 11719289
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]ethoxy]acetate
CID 10463223
4-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-aminobutanedioate
CID 58041479
4-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-aminobutanedioate;4-[[1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 157470137
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
CID 163807373

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid (CID 10196799) is (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid is CC[C@@]1(OC(=O)CC[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid?
The InChIKey is MIDAFLLOBIAFAB-OODKBARNSA-N. The full InChI is InChI=1S/C31H34N4O8/c1-4-31(43-25(36)10-9-23(29(39)40)34-27(37)21(32)11-16(2)3)20-13-24-26-18(12-17-7-5-6-8-22(17)33-26)14-35(24)28(38)19(20)15-42-30(31)41/h5-8,12-13,16,21,23H,4,9-11,14-15,32H2,1-3H3,(H,34,37)(H,39,40)/t21-,23-,31+/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid?
(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid has a molecular weight of 590.63 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 10196799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).